N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide

C20H15ClN4O6S — CID 27605649

IUPACN-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15ClN4O6S/c21-15-4-1-3-14(11-15)20(27)23-22-19(26)13-7-9-16(10-8-13)24-32(30,31)18-6-2-5-17(12-18)25(28)29/h1-12,24H,(H,22,26)(H,23,27)
InChIKeyMGXXSRNQHODVCB-UHFFFAOYSA-N
MW474.88 g/mol
LogP3.12
Rot. Bonds6

About N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide

N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide (PubChem CID 27605649) has the molecular formula C20H15ClN4O6S and a molecular weight of 474.88 g/mol. Its IUPAC name is N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
PubChem CID27605649
Molecular FormulaC20H15ClN4O6S
Molecular Weight474.88 g/mol
Exact Mass474.04
IUPAC NameN-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
SMILESO=C(NNC(=O)c1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15ClN4O6S/c21-15-4-1-3-14(11-15)20(27)23-22-19(26)13-7-9-16(10-8-13)24-32(30,31)18-6-2-5-17(12-18)25(28)29/h1-12,24H,(H,22,26)(H,23,27)
InChIKeyMGXXSRNQHODVCB-UHFFFAOYSA-N
XLogP3.12
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 53.12
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 3563698
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3-nitrobenzamide
CID 46549914
deuterium monohydride;5-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-[4-[[4-[(3-nitrophenyl)sulfonylamino]benzoyl]amino]-2-sulfophenyl]benzenesulfonic acid
CID 161248412
N-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-nitrobenzamide
CID 4546523
4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43016512
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide (CID 27605649) is N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide is O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is MGXXSRNQHODVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O6S/c21-15-4-1-3-14(11-15)20(27)23-22-19(26)13-7-9-16(10-8-13)24-32(30,31)18-6-2-5-17(12-18)25(28)29/h1-12,24H,(H,22,26)(H,23,27).
What are the key properties of N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide?
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 474.88 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 27605649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).