7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid

C17H25NO5S — CID 120524109

IUPAC7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
SMILESCCc1ccc(C(=O)NCCCCCCC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C17H25NO5S/c1-3-13-9-10-14(12-15(13)24(2,22)23)17(21)18-11-7-5-4-6-8-16(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyGLFVOHKNMUOIEX-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.42
Rot. Bonds10

About 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid

7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid (PubChem CID 120524109) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
PubChem CID120524109
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
SMILESCCc1ccc(C(=O)NCCCCCCC(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C17H25NO5S/c1-3-13-9-10-14(12-15(13)24(2,22)23)17(21)18-11-7-5-4-6-8-16(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyGLFVOHKNMUOIEX-UHFFFAOYSA-N
XLogP2.42
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic 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-[(4-ethyl-3-methylsulfonylbenzoyl)-methylamino]butanoic acid
CID 120513958
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
CID 119227574
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
2-ethyl-5-(4-methoxybutylcarbamoyl)benzenesulfonyl chloride
CID 65397363
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
5-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]pentanoic acid
CID 119235149
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
CID 120689510

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid?
The IUPAC name of 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid (CID 120524109) is 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid is CCc1ccc(C(=O)NCCCCCCC(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid?
The InChIKey is GLFVOHKNMUOIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-3-13-9-10-14(12-15(13)24(2,22)23)17(21)18-11-7-5-4-6-8-16(19)20/h9-10,12H,3-8,11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid?
7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid has a molecular weight of 355.46 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid is sourced from PubChem (CID 120524109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).