2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate

C14H11N2O7S- — CID 54725190

IUPAC2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O)c([O-])c1
InChIInChI=1S/C14H12N2O7S/c1-8-2-4-10(16(20)21)7-13(8)24(22,23)15-9-3-5-11(14(18)19)12(17)6-9/h2-7,15,17H,1H3,(H,18,19)/p-1
InChIKeyLUHWLQNRNKRCSN-UHFFFAOYSA-M
MW351.32 g/mol
LogP1.48
Rot. Bonds5

About 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate

2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate (PubChem CID 54725190) has the molecular formula C14H11N2O7S- and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
PubChem CID54725190
Molecular FormulaC14H11N2O7S-
Molecular Weight351.32 g/mol
Exact Mass351.03
IUPAC Name2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O)c([O-])c1
InChIInChI=1S/C14H12N2O7S/c1-8-2-4-10(16(20)21)7-13(8)24(22,23)15-9-3-5-11(14(18)19)12(17)6-9/h2-7,15,17H,1H3,(H,18,19)/p-1
InChIKeyLUHWLQNRNKRCSN-UHFFFAOYSA-M
XLogP1.48
TPSA149.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.48
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

2-methyl-N-(4-methyl-3-nitrophenyl)-5-nitrobenzenesulfonamide
CID 2796554
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 21173747
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540
N-(6-amino-3-pyridinyl)-2-methyl-5-nitrobenzenesulfonamide
CID 60792562
2-carboxy-5-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenolate
CID 54691364
2-methyl-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]-5-nitrobenzenesulfonamide
CID 7498927
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 7498834
2-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzenesulfonamide
CID 7635830
N-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1H-indole-2-carboxamide
CID 166221435
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate?
The IUPAC name of 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate (CID 54725190) is 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate.
What is the SMILES notation for 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate?
The canonical SMILES for 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)O)c([O-])c1.
What is the InChIKey of 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate?
The InChIKey is LUHWLQNRNKRCSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O7S/c1-8-2-4-10(16(20)21)7-13(8)24(22,23)15-9-3-5-11(14(18)19)12(17)6-9/h2-7,15,17H,1H3,(H,18,19)/p-1.
What are the key properties of 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate?
2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate has a molecular weight of 351.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[(2-methyl-5-nitrophenyl)sulfonylamino]phenolate is sourced from PubChem (CID 54725190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).