N-(azepan-4-yl)-4-methylsulfonylbenzamide

C14H20N2O3S — CID 105059657

IUPACN-(azepan-4-yl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)13-6-4-11(5-7-13)14(17)16-12-3-2-9-15-10-8-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyPAGCJIRJSQOCRV-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.96
Rot. Bonds3

About N-(azepan-4-yl)-4-methylsulfonylbenzamide

N-(azepan-4-yl)-4-methylsulfonylbenzamide (PubChem CID 105059657) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-methylsulfonylbenzamide
PubChem CID105059657
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(azepan-4-yl)-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC2CCCNCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)13-6-4-11(5-7-13)14(17)16-12-3-2-9-15-10-8-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyPAGCJIRJSQOCRV-UHFFFAOYSA-N
XLogP0.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-azepan-4-yl]benzamide
CID 146196053
4-ethylsulfonyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389761
3-methylsulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428145
4-[(2,3-dimethylphenyl)sulfamoyl]-N-piperidin-4-ylbenzamide
CID 119388218
4-(difluoromethylsulfonyl)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119387742
4-(diethylsulfamoyl)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119388262
4-(2-methoxyethylsulfamoyl)-N-piperidin-4-ylbenzamide
CID 119387792
4-[(4-fluorophenyl)sulfonylamino]-N-piperidin-4-ylbenzamide;hydrochloride
CID 119387628
6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]-N-piperidin-4-ylpyridine-3-carboxamide
CID 123912499
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-piperidin-3-ylbenzamide
CID 119428774
4-(2-methoxyethylsulfamoyl)-N-piperidin-3-ylbenzamide
CID 119426387
N-piperidin-4-yl-4-sulfanylbenzamide
CID 107023949

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-methylsulfonylbenzamide?
The IUPAC name of N-(azepan-4-yl)-4-methylsulfonylbenzamide (CID 105059657) is N-(azepan-4-yl)-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-4-methylsulfonylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)NC2CCCNCC2)cc1.
What is the InChIKey of N-(azepan-4-yl)-4-methylsulfonylbenzamide?
The InChIKey is PAGCJIRJSQOCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20(18,19)13-6-4-11(5-7-13)14(17)16-12-3-2-9-15-10-8-12/h4-7,12,15H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of N-(azepan-4-yl)-4-methylsulfonylbenzamide?
N-(azepan-4-yl)-4-methylsulfonylbenzamide has a molecular weight of 296.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 105059657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).