3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate

C9H8ClN2O6S- — CID 7062896

IUPAC3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
SMILESO=C([O-])CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O6S/c10-7-2-1-6(5-8(7)12(15)16)19(17,18)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p-1
InChIKeyGGGMKFRZMMBWDB-UHFFFAOYSA-M
MW307.69 g/mol
LogP-0.33
Rot. Bonds6

About 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate

3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 7062896) has the molecular formula C9H8ClN2O6S- and a molecular weight of 307.69 g/mol. Its IUPAC name is 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
PubChem CID7062896
Molecular FormulaC9H8ClN2O6S-
Molecular Weight307.69 g/mol
Exact Mass306.98
IUPAC Name3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
SMILESO=C([O-])CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9ClN2O6S/c10-7-2-1-6(5-8(7)12(15)16)19(17,18)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p-1
InChIKeyGGGMKFRZMMBWDB-UHFFFAOYSA-M
XLogP-0.33
TPSA129.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate (CID 7062896) is 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate is O=C([O-])CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is GGGMKFRZMMBWDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClN2O6S/c10-7-2-1-6(5-8(7)12(15)16)19(17,18)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)/p-1.
What are the key properties of 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 307.69 g/mol, XLogP of -0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7062896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).