3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid

C16H17NO6S — CID 45330107

IUPAC3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(OC)c1
InChIInChI=1S/C16H17NO6S/c1-10-4-5-11(16(18)19)8-13(10)17-24(20,21)15-7-6-12(22-2)9-14(15)23-3/h4-9,17H,1-3H3,(H,18,19)
InChIKeyYMIMKFHAHDWZRH-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.51
Rot. Bonds6

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

3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid (PubChem CID 45330107) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
PubChem CID45330107
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(OC)c1
InChIInChI=1S/C16H17NO6S/c1-10-4-5-11(16(18)19)8-13(10)17-24(20,21)15-7-6-12(22-2)9-14(15)23-3/h4-9,17H,1-3H3,(H,18,19)
InChIKeyYMIMKFHAHDWZRH-UHFFFAOYSA-N
XLogP2.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-acetyl-2-methylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 110424896
N-(5-chloro-2-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22775089
3-[(2,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516507
4-[(2,5-dimethoxyphenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 7720378
N-(3,4-dimethylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 19683549
N-(2,4-dimethoxyphenyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113098643
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
3-[(2-chloro-4-methylphenyl)sulfonylamino]-4-methylbenzoic acid
CID 32673907
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid (CID 45330107) is 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The InChIKey is YMIMKFHAHDWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-10-4-5-11(16(18)19)8-13(10)17-24(20,21)15-7-6-12(22-2)9-14(15)23-3/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid has a molecular weight of 351.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid is sourced from PubChem (CID 45330107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).