1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C17H26N2O3S — CID 70726403

IUPAC1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCN(C)[C@H]1CCCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H26N2O3S/c1-18(2)15-6-4-5-11-19(13-15)17(20)12-14-7-9-16(10-8-14)23(3,21)22/h7-10,15H,4-6,11-13H2,1-3H3/t15-/m0/s1
InChIKeyLHTASCICFYFPGY-HNNXBMFYSA-N
MW338.47 g/mol
LogP1.58
Rot. Bonds4

About 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 70726403) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID70726403
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCN(C)[C@H]1CCCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H26N2O3S/c1-18(2)15-6-4-5-11-19(13-15)17(20)12-14-7-9-16(10-8-14)23(3,21)22/h7-10,15H,4-6,11-13H2,1-3H3/t15-/m0/s1
InChIKeyLHTASCICFYFPGY-HNNXBMFYSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 70726403) is 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone is CN(C)[C@H]1CCCCN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is LHTASCICFYFPGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-18(2)15-6-4-5-11-19(13-15)17(20)12-14-7-9-16(10-8-14)23(3,21)22/h7-10,15H,4-6,11-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 338.47 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(dimethylamino)azepan-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 70726403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).