Sulglycapin

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Basic information

CAS: 51068-60-1
Standard SMILES: CNS(=O)(=O)OCC(=O)N1CCCCCC1
InChIKey: OTSYOPHQYHLKTK-UHFFFAOYSA-N
Molecular formula: C9H18N2O4S
Average molar mass: 250.32 g/mol
Monoisotopic mass: 250.09872823

Names & identifiers

Preferred name: Sulglycapin
IUPAC: [2-(azepan-1-yl)-2-oxoethyl] N-methylsulfamate
English name: 1-[2-(methylsulfamoyloxy)acetyl]azepane
Molecular formula: C9H18N2O4S
Molecular weight: 250.32

Names & synonyms

SulglycapinSulglycapin [ISO]BAS-46100HBRN 1647765UNII-5095Y4X4YK5095Y4X4YK1-(O-(Methylsulfamoyl)glycoloyl)hexahydroazepineDTXSID001990692-(Hexahydro-1H-azepin-1-yl)-2-oxoethyl methylsulfamateSulfamic acid, methyl-, (hexahydroazepinocarbonylmethyl) esterAZEPAN-1-YLCARBONYLMETHYL METHYLSULFAMATERefChem:186730

Show more names

BAS-461HMethylsulfamic acid 2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl esterN-Methylsulfamic acid hexahydro-1H-azepin-1-ylcarbonylmethyl esterSulfamic acid, N-methyl-, 2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl ester

DTXCID8012156051068-60-1[2-(azepan-1-yl)-2-oxoethyl] N-methylsulfamate2-(azepan-1-yl)-2-oxoethyl methylsulfamate1-[2-(methylsulfamoyloxy)acetyl]azepaneSCHEMBL1351181-[2-(methylsulfamoyloxy)acetyl ]azepaneDB-259298

Database identifiers

CAS: 51068-60-1
PubChem CID: 3039697
DTXSID: DTXSID00199069
UNII: 5095Y4X4YK
Nikkaji: J22.297F

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 84.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 315

Physicochemical properties

Boiling point: 407.9 · 407.9±47.0 °C(Predicted)
Density: 1.256 · 1.256±0.06 g/cm3(Predicted)
pka: 9.72 · 9.72±0.70(Predicted)
FDA UNII: 5095 Y4X4YK · 5095Y4X4YK

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Compound notes

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