4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide

C13H11ClN2O5S — CID 75401780

IUPAC4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H11ClN2O5S/c1-8-2-5-11(13(17)6-8)15-22(20,21)9-3-4-10(14)12(7-9)16(18)19/h2-7,15,17H,1H3
InChIKeyANRCZBYFGAJRKR-UHFFFAOYSA-N
MW342.76 g/mol
LogP3.06
Rot. Bonds4

About 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide

4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide (PubChem CID 75401780) has the molecular formula C13H11ClN2O5S and a molecular weight of 342.76 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
PubChem CID75401780
Molecular FormulaC13H11ClN2O5S
Molecular Weight342.76 g/mol
Exact Mass342.01
IUPAC Name4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H11ClN2O5S/c1-8-2-5-11(13(17)6-8)15-22(20,21)9-3-4-10(14)12(7-9)16(18)19/h2-7,15,17H,1H3
InChIKeyANRCZBYFGAJRKR-UHFFFAOYSA-N
XLogP3.06
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 108783441
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
N-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
2,5-dichloro-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 7303998
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444
4-acetyl-N-(2-hydroxy-4-methylphenyl)benzenesulfonamide
CID 82165414
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 5212031
N-(4-chloro-2-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 81433189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide (CID 75401780) is 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is ANRCZBYFGAJRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S/c1-8-2-5-11(13(17)6-8)15-22(20,21)9-3-4-10(14)12(7-9)16(18)19/h2-7,15,17H,1H3.
What are the key properties of 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 342.76 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 75401780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).