N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide

C19H16ClN3O6S2 — CID 2176221

IUPACN-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C19H16ClN3O6S2/c1-13-6-7-15(12-17(13)20)22-30(26,27)16-10-8-14(9-11-16)21-31(28,29)19-5-3-2-4-18(19)23(24)25/h2-12,21-22H,1H3
InChIKeyKRXFYQVFPJUGSJ-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.16
Rot. Bonds7

About N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide

N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide (PubChem CID 2176221) has the molecular formula C19H16ClN3O6S2 and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
PubChem CID2176221
Molecular FormulaC19H16ClN3O6S2
Molecular Weight481.94 g/mol
Exact Mass481.02
IUPAC NameN-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C19H16ClN3O6S2/c1-13-6-7-15(12-17(13)20)22-30(26,27)16-10-8-14(9-11-16)21-31(28,29)19-5-3-2-4-18(19)23(24)25/h2-12,21-22H,1H3
InChIKeyKRXFYQVFPJUGSJ-UHFFFAOYSA-N
XLogP4.16
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.16
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-bromo-3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 4876033
N-(3-chlorophenyl)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 26979178
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
2-nitro-N-[4-(propylsulfamoyl)phenyl]benzenesulfonamide
CID 17319807
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 4146785
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
2-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 997375
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344
N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide (CID 2176221) is N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
The InChIKey is KRXFYQVFPJUGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6S2/c1-13-6-7-15(12-17(13)20)22-30(26,27)16-10-8-14(9-11-16)21-31(28,29)19-5-3-2-4-18(19)23(24)25/h2-12,21-22H,1H3.
What are the key properties of N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide?
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide has a molecular weight of 481.94 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2176221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).