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

C20H18ClN3O6S2 — CID 175722759

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN3O6S2/c1-13-12-17(10-11-20(13)24(25)26)32(29,30)22-15-6-8-16(9-7-15)31(27,28)23-19-5-3-4-18(21)14(19)2/h3-12,22-23H,1-2H3
InChIKeyGRXLTYYKDJOONJ-UHFFFAOYSA-N
MW495.97 g/mol
LogP4.47
Rot. Bonds7

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

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide (PubChem CID 175722759) has the molecular formula C20H18ClN3O6S2 and a molecular weight of 495.97 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide
PubChem CID175722759
Molecular FormulaC20H18ClN3O6S2
Molecular Weight495.97 g/mol
Exact Mass495.03
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18ClN3O6S2/c1-13-12-17(10-11-20(13)24(25)26)32(29,30)22-15-6-8-16(9-7-15)31(27,28)23-19-5-3-4-18(21)14(19)2/h3-12,22-23H,1-2H3
InChIKeyGRXLTYYKDJOONJ-UHFFFAOYSA-N
XLogP4.47
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 54.47
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-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175722965
N-(3-chloro-2-methylphenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 1256135
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methylbenzenesulfonamide
CID 1318754
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 1319427
N-(2-chloro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 87933653
3-amino-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 18070649
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide (CID 175722759) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide?
The InChIKey is GRXLTYYKDJOONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O6S2/c1-13-12-17(10-11-20(13)24(25)26)32(29,30)22-15-6-8-16(9-7-15)31(27,28)23-19-5-3-4-18(21)14(19)2/h3-12,22-23H,1-2H3.
What are the key properties of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide has a molecular weight of 495.97 g/mol, XLogP of 4.47, 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-2-methylphenyl)sulfamoyl]phenyl]-3-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175722759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).