3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid

C14H14N2O4S — CID 114698508

IUPAC3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
SMILESCc1cnccc1CNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N2O4S/c1-10-8-15-6-5-12(10)9-16-21(19,20)13-4-2-3-11(7-13)14(17)18/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyVNBDRLFAKJKAPP-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.57
Rot. Bonds5

About 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid

3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid (PubChem CID 114698508) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
PubChem CID114698508
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
SMILESCc1cnccc1CNS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H14N2O4S/c1-10-8-15-6-5-12(10)9-16-21(19,20)13-4-2-3-11(7-13)14(17)18/h2-8,16H,9H2,1H3,(H,17,18)
InChIKeyVNBDRLFAKJKAPP-UHFFFAOYSA-N
XLogP1.57
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylaminomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083517
3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63672038
3-[(2-methylphenyl)methylsulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 109064543
3-methyl-5-[(3-methyl-4-pyridinyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 114698528
3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106546814
5-methyl-4-[(3-methyl-4-pyridinyl)methylsulfamoyl]furan-2-carboxylic acid
CID 114698518
4-(1-hydroxyethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114701636
3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072894
5-methyl-4-[(3-methyl-4-pyridinyl)methylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 114698510
3-(aminomethyl)-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114699441
N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-4-sulfonamide
CID 114701597
3-(propylsulfamoyl)benzoic acid
CID 2442822

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid (CID 114698508) is 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid is Cc1cnccc1CNS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid?
The InChIKey is VNBDRLFAKJKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-10-8-15-6-5-12(10)9-16-21(19,20)13-4-2-3-11(7-13)14(17)18/h2-8,16H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid?
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 114698508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).