3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide

C19H16ClN3O6S2 — CID 27993527

IUPAC3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN3O6S2/c1-13-18(20)11-17(12-19(13)23(24)25)31(28,29)22-15-7-9-16(10-8-15)30(26,27)21-14-5-3-2-4-6-14/h2-12,21-22H,1H3
InChIKeyHNVHAIXSBSUOLM-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.16
Rot. Bonds7

About 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 27993527) has the molecular formula C19H16ClN3O6S2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID27993527
Molecular FormulaC19H16ClN3O6S2
Molecular Weight481.94 g/mol
Exact Mass481.02
IUPAC Name3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN3O6S2/c1-13-18(20)11-17(12-19(13)23(24)25)31(28,29)22-15-7-9-16(10-8-15)30(26,27)21-14-5-3-2-4-6-14/h2-12,21-22H,1H3
InChIKeyHNVHAIXSBSUOLM-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

3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
3-chloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 24663047

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide (CID 27993527) is 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is HNVHAIXSBSUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6S2/c1-13-18(20)11-17(12-19(13)23(24)25)31(28,29)22-15-7-9-16(10-8-15)30(26,27)21-14-5-3-2-4-6-14/h2-12,21-22H,1H3.
What are the key properties of 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide?
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide 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 3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 27993527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).