Basic information
- CAS
72050-75-0- Standard SMILES
COC(=O)NNC(C)c1ccc(S(=O)(=O)c2ccccc2)cc1- InChIKey
JRRXAWYBXVUXBV-UHFFFAOYSA-N- Molecular formula
- C16H18N2O4S
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.09872823
Names & identifiers
- Preferred name
- Carbazic acid, (alpha-methyl-p-(phenylsulfonyl)benzyl)-, methyl ester
- IUPAC
- methyl N-[1-[4-(benzenesulfonyl)phenyl]ethylamino]carbamate
- English name
- 3-[α-Methyl-p-(phenylsulfonyl)benzyl]carbazic acid methyl ester
- Molecular formula
- C16H18N2O4S
- Molecular weight
- 334.39
Names & synonyms
BRN 182613072050-75-0Methyl alpha-methyl-p-(phenylsulfonyl)benzylcarbazateCARBAZIC ACID, (alpha-METHYL-p-(PHENYLSULFONYL)BENZYL)-, METHYL ESTERRefChem:333206DTXSID80992772ZINC01841772Methyl hydrogen {1-[4-(benzenesulfonyl)phenyl]ethyl}carbonohydrazonate3-[α-Methyl-p-(phenylsulfonyl)benzyl]carbazic acid methyl esterHydrazinecarboxylic acid, 2-[1-[4-(phenylsulfonyl)phenyl]ethyl]-, methyl ester
Database identifiers
- CAS
72050-75-0- PubChem CID
- 51534
- DTXSID
DTXSID80992772- Nikkaji
- J69.479G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 475
Physicochemical properties
- Density
- 1.259 · 1.259±0.06 g/cm3(Predicted)
- pka
- 10.01 · 10.01±0.43(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…