5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid

C17H17NO7S — CID 23517612

IUPAC5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(S(=O)(=O)NCc2cc(C(=O)O)cc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO7S/c1-10-5-14(3-4-15(10)25-2)26(23,24)18-9-11-6-12(16(19)20)8-13(7-11)17(21)22/h3-8,18H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNEHQQPKBZBFTEO-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.88
Rot. Bonds7

About 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid

5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 23517612) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
PubChem CID23517612
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(S(=O)(=O)NCc2cc(C(=O)O)cc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO7S/c1-10-5-14(3-4-15(10)25-2)26(23,24)18-9-11-6-12(16(19)20)8-13(7-11)17(21)22/h3-8,18H,9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNEHQQPKBZBFTEO-UHFFFAOYSA-N
XLogP1.88
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-aminophenyl)methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43593541
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
4-methoxy-3-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 741472
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500
4-methoxy-3-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 99580883
N-(2-ethyl-2-hydroxybutyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65113407
N-[(2R)-2-hydroxy-2-phenylpropyl]-4-methoxy-3-methylbenzenesulfonamide
CID 95368051
4-[(2-methoxy-5-methylphenyl)methylsulfamoyl]benzoic acid
CID 110779875
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262298
N-(3,3-difluoro-2-hydroxypropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 103836926

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid (CID 23517612) is 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid is COc1ccc(S(=O)(=O)NCc2cc(C(=O)O)cc(C(=O)O)c2)cc1C.
What is the InChIKey of 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is NEHQQPKBZBFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-10-5-14(3-4-15(10)25-2)26(23,24)18-9-11-6-12(16(19)20)8-13(7-11)17(21)22/h3-8,18H,9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid?
5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23517612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).