4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid

C15H20ClN3O6S — CID 54004449

IUPAC4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCNC2CCCCC2)c1
InChIInChI=1S/C15H20ClN3O6S/c16-14-12(19(22)23)8-10(15(20)21)9-13(14)26(24,25)18-7-6-17-11-4-2-1-3-5-11/h8-9,11,17-18H,1-7H2,(H,20,21)
InChIKeyKNVUQQBTYHTWTN-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.15
Rot. Bonds8

About 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid

4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid (PubChem CID 54004449) has the molecular formula C15H20ClN3O6S and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
PubChem CID54004449
Molecular FormulaC15H20ClN3O6S
Molecular Weight405.86 g/mol
Exact Mass405.08
IUPAC Name4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCNC2CCCCC2)c1
InChIInChI=1S/C15H20ClN3O6S/c16-14-12(19(22)23)8-10(15(20)21)9-13(14)26(24,25)18-7-6-17-11-4-2-1-3-5-11/h8-9,11,17-18H,1-7H2,(H,20,21)
InChIKeyKNVUQQBTYHTWTN-UHFFFAOYSA-N
XLogP2.15
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
CID 65398164
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
N-[2-(cycloheptylamino)ethyl]-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120711382
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
CID 62664263
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
2-chloro-N-[2-(cycloheptylamino)ethyl]-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120711359
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
4-amino-N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621228
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid?
The IUPAC name of 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid (CID 54004449) is 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NCCNC2CCCCC2)c1.
What is the InChIKey of 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid?
The InChIKey is KNVUQQBTYHTWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O6S/c16-14-12(19(22)23)8-10(15(20)21)9-13(14)26(24,25)18-7-6-17-11-4-2-1-3-5-11/h8-9,11,17-18H,1-7H2,(H,20,21).
What are the key properties of 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid?
4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid has a molecular weight of 405.86 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(cyclohexylamino)ethylsulfamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 54004449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).