4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate

C15H13N2O7S- — CID 4088975

IUPAC4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14N2O7S/c1-9-3-5-11(17(20)21)8-12(9)16-25(22,23)14-7-10(15(18)19)4-6-13(14)24-2/h3-8,16H,1-2H3,(H,18,19)/p-1
InChIKeyQIBYCNOVQSWUHR-UHFFFAOYSA-M
MW365.34 g/mol
LogP1.08
Rot. Bonds6

About 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate

4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate (PubChem CID 4088975) has the molecular formula C15H13N2O7S- and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
PubChem CID4088975
Molecular FormulaC15H13N2O7S-
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C15H14N2O7S/c1-9-3-5-11(17(20)21)8-12(9)16-25(22,23)14-7-10(15(18)19)4-6-13(14)24-2/h3-8,16H,1-2H3,(H,18,19)/p-1
InChIKeyQIBYCNOVQSWUHR-UHFFFAOYSA-M
XLogP1.08
TPSA138.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822841
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-methoxy-N-(4-methylphenyl)-5-(4-nitrobenzoyl)benzenesulfonamide
CID 1238894
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417
N-(5-acetyl-2-methylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 110424896
N'-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylbenzohydrazide
CID 8823128
N,N-diethyl-3-[(2-methoxy-5-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580950
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60533112
N-(4-bromo-2-fluorophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822705

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate (CID 4088975) is 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate is COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is QIBYCNOVQSWUHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O7S/c1-9-3-5-11(17(20)21)8-12(9)16-25(22,23)14-7-10(15(18)19)4-6-13(14)24-2/h3-8,16H,1-2H3,(H,18,19)/p-1.
What are the key properties of 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate?
4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 365.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4088975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).