methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate

C14H12N2O7S — CID 142680079

IUPACmethyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C14H12N2O7S/c1-23-14(18)12-8-9(2-7-13(12)17)15-24(21,22)11-5-3-10(4-6-11)16(19)20/h2-8,15,17H,1H3
InChIKeyMQKBXGBXYQBQSX-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate

methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 142680079) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID142680079
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Namemethyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C14H12N2O7S/c1-23-14(18)12-8-9(2-7-13(12)17)15-24(21,22)11-5-3-10(4-6-11)16(19)20/h2-8,15,17H,1H3
InChIKeyMQKBXGBXYQBQSX-UHFFFAOYSA-N
XLogP1.89
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzenesulfonamide
CID 3397659
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoate
CID 1228409
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25044127
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25043847
2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
CID 55878671

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate (CID 142680079) is methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is MQKBXGBXYQBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-23-14(18)12-8-9(2-7-13(12)17)15-24(21,22)11-5-3-10(4-6-11)16(19)20/h2-8,15,17H,1H3.
What are the key properties of methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate?
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 352.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 142680079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).