1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

C16H23NO4S — CID 95591231

IUPAC1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESC[C@H]1CCCN(C(=O)COc2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C16H23NO4S/c1-13-5-4-9-17(10-8-13)16(18)12-21-14-6-3-7-15(11-14)22(2,19)20/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3/t13-/m0/s1
InChIKeyNFXLGZBOHYGYEQ-ZDUSSCGKSA-N
MW325.43 g/mol
LogP2.12
Rot. Bonds4

About 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone

1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 95591231) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID95591231
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
SMILESC[C@H]1CCCN(C(=O)COc2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C16H23NO4S/c1-13-5-4-9-17(10-8-13)16(18)12-21-14-6-3-7-15(11-14)22(2,19)20/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3/t13-/m0/s1
InChIKeyNFXLGZBOHYGYEQ-ZDUSSCGKSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone 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

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528
2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
CID 56797127
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94627600
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-[3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]acetic acid
CID 61398074
1-(2-methyl-6-phenylmorpholin-4-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 47914947
2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 106485942
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone (CID 95591231) is 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is C[C@H]1CCCN(C(=O)COc2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is NFXLGZBOHYGYEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-5-4-9-17(10-8-13)16(18)12-21-14-6-3-7-15(11-14)22(2,19)20/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone?
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 325.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 95591231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).