2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid

C16H15NO6S — CID 43069593

IUPAC2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H15NO6S/c1-10-4-3-5-13(15(18)19)14(10)17-24(21,22)12-8-6-11(7-9-12)16(20)23-2/h3-9,17H,1-2H3,(H,18,19)
InChIKeyJHVBHHCZYWGLME-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid

2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid (PubChem CID 43069593) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
PubChem CID43069593
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H15NO6S/c1-10-4-3-5-13(15(18)19)14(10)17-24(21,22)12-8-6-11(7-9-12)16(20)23-2/h3-9,17H,1-2H3,(H,18,19)
InChIKeyJHVBHHCZYWGLME-UHFFFAOYSA-N
XLogP2.28
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzamide
CID 36591620
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505
4-acetyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069430
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 4-[(2-carbamoylphenyl)sulfamoyl]benzoate
CID 17485240

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid (CID 43069593) is 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid is COC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid?
The InChIKey is JHVBHHCZYWGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-10-4-3-5-13(15(18)19)14(10)17-24(21,22)12-8-6-11(7-9-12)16(20)23-2/h3-9,17H,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid?
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43069593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).