2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid

C14H17NO5S — CID 43440425

IUPAC2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)C2CCCCNC2=O)cc1
InChIInChI=1S/C14H17NO5S/c16-13(17)9-10-4-6-11(7-5-10)21(19,20)12-3-1-2-8-15-14(12)18/h4-7,12H,1-3,8-9H2,(H,15,18)(H,16,17)
InChIKeyAQJIQIJHHBXBIQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.76
Rot. Bonds4

About 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid

2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid (PubChem CID 43440425) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid
PubChem CID43440425
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)C2CCCCNC2=O)cc1
InChIInChI=1S/C14H17NO5S/c16-13(17)9-10-4-6-11(7-5-10)21(19,20)12-3-1-2-8-15-14(12)18/h4-7,12H,1-3,8-9H2,(H,15,18)(H,16,17)
InChIKeyAQJIQIJHHBXBIQ-UHFFFAOYSA-N
XLogP0.76
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid?
The IUPAC name of 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid (CID 43440425) is 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)C2CCCCNC2=O)cc1.
What is the InChIKey of 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid?
The InChIKey is AQJIQIJHHBXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(17)9-10-4-6-11(7-5-10)21(19,20)12-3-1-2-8-15-14(12)18/h4-7,12H,1-3,8-9H2,(H,15,18)(H,16,17).
What are the key properties of 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid?
2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxoazepan-3-yl)sulfonylphenyl]acetic acid is sourced from PubChem (CID 43440425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).