3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid

C17H18N2O6S — CID 2441956

IUPAC3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)ccc1NC(C)=O
InChIInChI=1S/C17H18N2O6S/c1-10-4-5-12(17(21)22)8-15(10)19-26(23,24)13-6-7-14(18-11(2)20)16(9-13)25-3/h4-9,19H,1-3H3,(H,18,20)(H,21,22)
InChIKeyZXADUSVSPXTQBR-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.46
Rot. Bonds6

About 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid

3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid (PubChem CID 2441956) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
PubChem CID2441956
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)ccc1NC(C)=O
InChIInChI=1S/C17H18N2O6S/c1-10-4-5-12(17(21)22)8-15(10)19-26(23,24)13-6-7-14(18-11(2)20)16(9-13)25-3/h4-9,19H,1-3H3,(H,18,20)(H,21,22)
InChIKeyZXADUSVSPXTQBR-UHFFFAOYSA-N
XLogP2.46
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
3-[(2,4-dimethoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 45330107
N-[4-[(2-acetylphenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 8603481
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
methyl 5-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-3-methylthiophene-2-carboxylate
CID 8842336
4-acetyl-N-(2-methoxy-4,5-dimethylphenyl)benzenesulfonamide
CID 110776856
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid (CID 2441956) is 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid is COc1cc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)ccc1NC(C)=O.
What is the InChIKey of 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
The InChIKey is ZXADUSVSPXTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-10-4-5-12(17(21)22)8-15(10)19-26(23,24)13-6-7-14(18-11(2)20)16(9-13)25-3/h4-9,19H,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid?
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid is sourced from PubChem (CID 2441956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).