N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide

C20H18ClN3O6S2 — CID 43909414

IUPACN-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O6S2/c1-14-5-6-17(12-20(14)21)23-32(29,30)19-9-7-16(8-10-19)22-31(27,28)13-15-3-2-4-18(11-15)24(25)26/h2-12,22-23H,13H2,1H3
InChIKeyZZIVJGPMJBYBJF-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.30
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide

N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide (PubChem CID 43909414) has the molecular formula C20H18ClN3O6S2 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
PubChem CID43909414
Molecular FormulaC20H18ClN3O6S2
Molecular Weight495.97 g/mol
Exact Mass495.03
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O6S2/c1-14-5-6-17(12-20(14)21)23-32(29,30)19-9-7-16(8-10-19)22-31(27,28)13-15-3-2-4-18(11-15)24(25)26/h2-12,22-23H,13H2,1H3
InChIKeyZZIVJGPMJBYBJF-UHFFFAOYSA-N
XLogP4.30
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
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-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92647567
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92683075
N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 4647141
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide (CID 43909414) is N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide?
The InChIKey is ZZIVJGPMJBYBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S2/c1-14-5-6-17(12-20(14)21)23-32(29,30)19-9-7-16(8-10-19)22-31(27,28)13-15-3-2-4-18(11-15)24(25)26/h2-12,22-23H,13H2,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide?
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide has a molecular weight of 495.97 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide is sourced from PubChem (CID 43909414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).