4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid

C18H19ClN2O7S2 — CID 126507792

IUPAC4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
SMILESNS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClN2O7S2/c19-14-10-15(29(25,26)11-12-5-2-1-3-6-12)13(9-16(14)30(20,27)28)18(24)21-8-4-7-17(22)23/h1-3,5-6,9-10H,4,7-8,11H2,(H,21,24)(H,22,23)(H2,20,27,28)
InChIKeyDZABBYYPQHZLHW-UHFFFAOYSA-N
MW474.94 g/mol
LogP1.56
Rot. Bonds9

About 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid

4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid (PubChem CID 126507792) has the molecular formula C18H19ClN2O7S2 and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
PubChem CID126507792
Molecular FormulaC18H19ClN2O7S2
Molecular Weight474.94 g/mol
Exact Mass474.03
IUPAC Name4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
SMILESNS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClN2O7S2/c19-14-10-15(29(25,26)11-12-5-2-1-3-6-12)13(9-16(14)30(20,27)28)18(24)21-8-4-7-17(22)23/h1-3,5-6,9-10H,4,7-8,11H2,(H,21,24)(H,22,23)(H2,20,27,28)
InChIKeyDZABBYYPQHZLHW-UHFFFAOYSA-N
XLogP1.56
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
CID 126508087
4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CID 126508406
N-butyl-4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
CID 126508480
Methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
CID 126508837
N-butyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
CID 126509009
4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
CID 126509224
3-[(4-Chloro-2-phenylsulfanyl-5-sulfamoyl-benzoyl)amino]propyl acetate
CID 126506968
Methyl 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507285
2-benzylsulfonyl-4-chloro-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126507400
4-chloro-N-(2-hydroxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126507415
2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507531
Methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507693

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid (CID 126507792) is 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid is NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(S(=O)(=O)Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid?
The InChIKey is DZABBYYPQHZLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O7S2/c19-14-10-15(29(25,26)11-12-5-2-1-3-6-12)13(9-16(14)30(20,27)28)18(24)21-8-4-7-17(22)23/h1-3,5-6,9-10H,4,7-8,11H2,(H,21,24)(H,22,23)(H2,20,27,28).
What are the key properties of 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid?
4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid has a molecular weight of 474.94 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 126507792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).