1H-Pyrrole-2-carboxylic acid, 1-((5-chloro-2-nitrophenyl)sulfonyl)-, 2-(diethylamino)ethyl ester

HCID 464720

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Basic information

CAS: 173908-20-8
Standard SMILES: CCN(CC)CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: WBVCXCZYDJYUPR-UHFFFAOYSA-N
Molecular formula: C17H20ClN3O6S
Average molar mass: 429.9 g/mol
Monoisotopic mass: 429.0761342

Names & identifiers

Preferred name: 1H-Pyrrole-2-carboxylic acid, 1-((5-chloro-2-nitrophenyl)sulfonyl)-, 2-(diethylamino)ethyl ester
IUPAC: 2-(diethylamino)ethyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate

Names & synonyms

173908-20-81H-Pyrrole-2-carboxylic acid, 1-((5-chloro-2-nitrophenyl)sulfonyl)-, 2-(diethylamino)ethyl ester1-(Diethylamino)ethyl 1-((5-chloro-2-nitrophenyl)sulfonyl)-1H-pyrrole-2-carboxylate1-(Diethylamino)ethyl 1-[(5-chloro-2-nitrophenyl)sulfonyl]-1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, 1-[(5-chloro-2-nitrophenyl)sulfonyl]-, 2-(diethylamino)ethyl esterCHEMBL359155DTXSID701696932-(Diethylamino)ethyl 1-(5-chloro-2-nitrobenzene-1-sulfonyl)-1H-pyrrole-2-carboxylate2-diethylaminoethyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Database identifiers

CAS: 173908-20-8
PubChem CID: 464720
DTXSID: DTXSID70169693
ChEMBL: CHEMBL359155
Nikkaji: J731.768I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 123 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 28
Formal charge: 0
Complexity: 646

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