4-(azepan-1-ylsulfonyl)-N-hexylbenzamide

C19H30N2O3S — CID 8886320

IUPAC4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-2-3-4-7-14-20-19(22)17-10-12-18(13-11-17)25(23,24)21-15-8-5-6-9-16-21/h10-13H,2-9,14-16H2,1H3,(H,20,22)
InChIKeyGIARLXWNISUCJX-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.56
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide

4-(azepan-1-ylsulfonyl)-N-hexylbenzamide (PubChem CID 8886320) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
PubChem CID8886320
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
SMILESCCCCCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H30N2O3S/c1-2-3-4-7-14-20-19(22)17-10-12-18(13-11-17)25(23,24)21-15-8-5-6-9-16-21/h10-13H,2-9,14-16H2,1H3,(H,20,22)
InChIKeyGIARLXWNISUCJX-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-ylsulfonyl-N-nonylbenzamide
CID 46550002
N-hexyl-4-morpholin-4-ylsulfonylbenzamide
CID 26264686
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
4-(2-methylmorpholin-4-yl)sulfonyl-N-pentylbenzamide
CID 110343792
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide (CID 8886320) is 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide is CCCCCCNC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide?
The InChIKey is GIARLXWNISUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-2-3-4-7-14-20-19(22)17-10-12-18(13-11-17)25(23,24)21-15-8-5-6-9-16-21/h10-13H,2-9,14-16H2,1H3,(H,20,22).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide?
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide has a molecular weight of 366.53 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-hexylbenzamide is sourced from PubChem (CID 8886320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).