4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid

C16H22N2O5S — CID 122020615

IUPAC4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESCS(=O)(=O)C1CCCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-24(22,23)14-4-2-3-9-18(11-14)16(21)17-10-12-5-7-13(8-6-12)15(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBHARULXZQIDBNY-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.49
Rot. Bonds4

About 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid

4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122020615) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122020615
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESCS(=O)(=O)C1CCCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-24(22,23)14-4-2-3-9-18(11-14)16(21)17-10-12-5-7-13(8-6-12)15(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyBHARULXZQIDBNY-UHFFFAOYSA-N
XLogP1.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]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

4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122020881
4-[[(4-cyclopropylsulfonyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020475
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 122020818
4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019649
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid (CID 122020615) is 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid is CS(=O)(=O)C1CCCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is BHARULXZQIDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-24(22,23)14-4-2-3-9-18(11-14)16(21)17-10-12-5-7-13(8-6-12)15(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid?
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122020615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).