3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid

C17H15NO5S — CID 167779576

IUPAC3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccc3ccoc3c2)c1
InChIInChI=1S/C17H15NO5S/c1-11-6-14(17(19)20)9-15(7-11)24(21,22)18-10-12-2-3-13-4-5-23-16(13)8-12/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyCYEGAVMZPKXHSM-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.92
Rot. Bonds5

About 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid

3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid (PubChem CID 167779576) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid
PubChem CID167779576
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccc3ccoc3c2)c1
InChIInChI=1S/C17H15NO5S/c1-11-6-14(17(19)20)9-15(7-11)24(21,22)18-10-12-2-3-13-4-5-23-16(13)8-12/h2-9,18H,10H2,1H3,(H,19,20)
InChIKeyCYEGAVMZPKXHSM-UHFFFAOYSA-N
XLogP2.92
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(methylsulfamoyl)benzoic acid
CID 165450547
3-(furan-2-ylmethylsulfamoyl)benzoic acid
CID 972732
4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780350
6-[(3,5-dimethylphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 58497045
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzenesulfonamide
CID 107232038
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
5-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 23517612
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
3-[(3-bromophenyl)methylsulfamoyl]benzoic acid
CID 61401315
4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
CID 110780398
3-acetyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786455

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid (CID 167779576) is 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCc2ccc3ccoc3c2)c1.
What is the InChIKey of 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid?
The InChIKey is CYEGAVMZPKXHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-6-14(17(19)20)9-15(7-11)24(21,22)18-10-12-2-3-13-4-5-23-16(13)8-12/h2-9,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid?
3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid has a molecular weight of 345.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-6-ylmethylsulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 167779576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).