3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid

C15H18N4O4S — CID 56877072

IUPAC3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2cncn2)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H18N4O4S/c20-15(21)12-7-13(19-11-16-10-17-19)9-14(8-12)24(22,23)18-5-3-1-2-4-6-18/h7-11H,1-6H2,(H,20,21)
InChIKeyOEWYACXTAJQAOE-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.53
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid

3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 56877072) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID56877072
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1cc(-n2cncn2)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H18N4O4S/c20-15(21)12-7-13(19-11-16-10-17-19)9-14(8-12)24(22,23)18-5-3-1-2-4-6-18/h7-11H,1-6H2,(H,20,21)
InChIKeyOEWYACXTAJQAOE-UHFFFAOYSA-N
XLogP1.53
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 56879277
3-piperidin-1-ylsulfonyl-5-sulfanylbenzoic acid
CID 54531475
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 60608764
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377488
3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
3-thiomorpholin-4-ylsulfonyl-5-(triazol-1-yl)benzoic acid
CID 56880589
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732214
3-(azetidin-1-ylsulfonyl)-5-(trifluoromethyl)benzoic acid
CID 70663656
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid (CID 56877072) is 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1cc(-n2cncn2)cc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is OEWYACXTAJQAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c20-15(21)12-7-13(19-11-16-10-17-19)9-14(8-12)24(22,23)18-5-3-1-2-4-6-18/h7-11H,1-6H2,(H,20,21).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid?
3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 56877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).