3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide

C18H28N2O4S — CID 38704329

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-2-24-14-8-11-19-18(21)16-9-7-10-17(15-16)25(22,23)20-12-5-3-4-6-13-20/h7,9-10,15H,2-6,8,11-14H2,1H3,(H,19,21)
InChIKeyXJLXCYQDKNDZDJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.41
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide (PubChem CID 38704329) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
PubChem CID38704329
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
SMILESCCOCCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H28N2O4S/c1-2-24-14-8-11-19-18(21)16-9-7-10-17(15-16)25(22,23)20-12-5-3-4-6-13-20/h7,9-10,15H,2-6,8,11-14H2,1H3,(H,19,21)
InChIKeyXJLXCYQDKNDZDJ-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide 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

N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methylbenzamide
CID 28590378
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
5-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)-2-methoxybenzamide
CID 18108936
N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43009482
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
N-(3-aminobutyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119498558
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
CID 26178010
N-[2-(3-chlorophenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55716591

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide (CID 38704329) is 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide?
The InChIKey is XJLXCYQDKNDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-2-24-14-8-11-19-18(21)16-9-7-10-17(15-16)25(22,23)20-12-5-3-4-6-13-20/h7,9-10,15H,2-6,8,11-14H2,1H3,(H,19,21).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide has a molecular weight of 368.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 38704329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).