N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide

C16H24N2O3S — CID 110346004

IUPACN-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-14-8-4-5-9-15(14)16(19)17-10-13-22(20,21)18-11-6-2-3-7-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,17,19)
InChIKeyVBGBKZMFAIZNPG-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.93
Rot. Bonds5

About N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide

N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide (PubChem CID 110346004) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide
PubChem CID110346004
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-14-8-4-5-9-15(14)16(19)17-10-13-22(20,21)18-11-6-2-3-7-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,17,19)
InChIKeyVBGBKZMFAIZNPG-UHFFFAOYSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 110345334
2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349575
2-(2-methylprop-2-enoxy)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46994853
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
phenyl N-[2-(azepan-1-ylsulfonyl)ethyl]carbamate
CID 110346050
2-methyl-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 55692362
3-phenyl-N-(2-piperidin-1-ylsulfonylethyl)benzamide
CID 110287574
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
2-fluoro-N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782902
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-chlorobenzamide
CID 110346034
N-[2-(cyclohexanecarbonylamino)ethyl]-2-methylbenzamide
CID 108538982
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-phenylpropanamide
CID 110346023

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide (CID 110346004) is N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCCS(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide?
The InChIKey is VBGBKZMFAIZNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-14-8-4-5-9-15(14)16(19)17-10-13-22(20,21)18-11-6-2-3-7-12-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,17,19).
What are the key properties of N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide?
N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-ylsulfonyl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 110346004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).