2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid

C14H12N2O7S — CID 5035463

IUPAC2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-8-2-4-10(7-12(8)16(20)21)24(22,23)15-9-3-5-13(17)11(6-9)14(18)19/h2-7,15,17H,1H3,(H,18,19)
InChIKeyARPFSZLJUYOPRM-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.11
Rot. Bonds5

About 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid

2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 5035463) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID5035463
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O7S/c1-8-2-4-10(7-12(8)16(20)21)24(22,23)15-9-3-5-13(17)11(6-9)14(18)19/h2-7,15,17H,1H3,(H,18,19)
InChIKeyARPFSZLJUYOPRM-UHFFFAOYSA-N
XLogP2.11
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-piperidin-1-ylbenzamide
CID 9271650
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
propan-2-yl 4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824355
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid (CID 5035463) is 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is ARPFSZLJUYOPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-8-2-4-10(7-12(8)16(20)21)24(22,23)15-9-3-5-13(17)11(6-9)14(18)19/h2-7,15,17H,1H3,(H,18,19).
What are the key properties of 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 352.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 5035463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).