N-(3-chlorophenyl)-4-nitrobenzenesulfonamide

C12H9ClN2O4S — CID 2302993

IUPACN-(3-chlorophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H
InChIKeyREAXFDPZKNULSH-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.05
Rot. Bonds4

About N-(3-chlorophenyl)-4-nitrobenzenesulfonamide

N-(3-chlorophenyl)-4-nitrobenzenesulfonamide (PubChem CID 2302993) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-nitrobenzenesulfonamide
PubChem CID2302993
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC NameN-(3-chlorophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H
InChIKeyREAXFDPZKNULSH-UHFFFAOYSA-N
XLogP3.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-4-iodobenzenesulfonamide
CID 3419372
N-(3-chlorophenyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82813222
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
CID 23341646
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3-nitrobenzamide
CID 46549914
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-4-nitrobenzenesulfonamide (CID 2302993) is N-(3-chlorophenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-nitrobenzenesulfonamide?
The InChIKey is REAXFDPZKNULSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-9-2-1-3-10(8-9)14-20(18,19)12-6-4-11(5-7-12)15(16)17/h1-8,14H.
What are the key properties of N-(3-chlorophenyl)-4-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide has a molecular weight of 312.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2302993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).