2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid

C32H45N3O7S — CID 139893166

IUPAC2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C32H45N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-31(36)26-22-23-27(32(37)38)28(25-26)34-43(41,42)30-21-18-17-20-29(30)35(39)40/h9-10,17-18,20-23,25,34H,2-8,11-16,19,24H2,1H3,(H,33,36)(H,37,38)/b10-9-
InChIKeyCFMYODWPXPDKRD-KTKRTIGZSA-N
MW615.79 g/mol
LogP7.86
Rot. Bonds22

About 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid

2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid (PubChem CID 139893166) has the molecular formula C32H45N3O7S and a molecular weight of 615.79 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid
PubChem CID139893166
Molecular FormulaC32H45N3O7S
Molecular Weight615.79 g/mol
Exact Mass615.30
IUPAC Name2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C32H45N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-31(36)26-22-23-27(32(37)38)28(25-26)34-43(41,42)30-21-18-17-20-29(30)35(39)40/h9-10,17-18,20-23,25,34H,2-8,11-16,19,24H2,1H3,(H,33,36)(H,37,38)/b10-9-
InChIKeyCFMYODWPXPDKRD-KTKRTIGZSA-N
XLogP7.86
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-octadec-9-enylbenzamide
CID 54554566
methyl 2-(3-chloropropylsulfonylamino)-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893150
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
2-(octadec-9-enylamino)benzoic acid
CID 54408716
methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893159
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
2-[(2-aminophenyl)methylsulfonylamino]-4-(9,10-dihydroxyoctadecylcarbamoyl)benzoic acid
CID 139893151
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-chloro-N-pentyl-3-(phenylsulfamoyl)benzamide
CID 126415696
N-hexyl-4-(phenylsulfamoyl)benzamide
CID 32646547

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid (CID 139893166) is 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid is CCCCCCCC/C=C\CCCCCCCCNC(=O)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid?
The InChIKey is CFMYODWPXPDKRD-KTKRTIGZSA-N. The full InChI is InChI=1S/C32H45N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-33-31(36)26-22-23-27(32(37)38)28(25-26)34-43(41,42)30-21-18-17-20-29(30)35(39)40/h9-10,17-18,20-23,25,34H,2-8,11-16,19,24H2,1H3,(H,33,36)(H,37,38)/b10-9-.
What are the key properties of 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid?
2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid has a molecular weight of 615.79 g/mol, XLogP of 7.86, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)sulfonylamino]-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoic acid is sourced from PubChem (CID 139893166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).