N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide

C13H8ClN3O4S — CID 8523387

IUPACN-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H8ClN3O4S/c14-12-5-4-10(7-13(12)17(18)19)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,16H
InChIKeyAJYNTLLWQRJWHZ-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.92
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide

N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide (PubChem CID 8523387) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
PubChem CID8523387
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H8ClN3O4S/c14-12-5-4-10(7-13(12)17(18)19)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,16H
InChIKeyAJYNTLLWQRJWHZ-UHFFFAOYSA-N
XLogP2.92
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-(4-bromo-3-chlorophenyl)-3-cyanobenzenesulfonamide
CID 103822995
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
CID 3949475
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
2-chloro-N-(4-chloro-3-nitrophenyl)pyridine-4-sulfonamide
CID 61051683
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
4-[(3-cyanophenyl)sulfonylamino]benzoate
CID 8015569

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide (CID 8523387) is N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide?
The InChIKey is AJYNTLLWQRJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-12-5-4-10(7-13(12)17(18)19)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,16H.
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide?
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide has a molecular weight of 337.74 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 8523387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).