1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C16H23NO3S2 — CID 129373830

IUPAC1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CC[C@H](S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H23NO3S2/c1-12(2)21-14-6-4-13(5-7-14)10-16(18)17-9-8-15(11-17)22(3,19)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeyAZVPHWSZVGCPEM-HNNXBMFYSA-N
MW341.50 g/mol
LogP2.38
Rot. Bonds5

About 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 129373830) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID129373830
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CC[C@H](S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H23NO3S2/c1-12(2)21-14-6-4-13(5-7-14)10-16(18)17-9-8-15(11-17)22(3,19)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeyAZVPHWSZVGCPEM-HNNXBMFYSA-N
XLogP2.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfonylpiperidin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90585164
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 110804623
1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 91814471
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 119100333
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
2-(4-propan-2-ylsulfanylphenyl)-1-(4-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 91815931
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 90591349
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
1-(3-methylsulfonylpyrrolidin-1-yl)-2-naphthalen-1-ylethanone
CID 90584610
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121149931
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 129373830) is 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CC[C@H](S(C)(=O)=O)C2)cc1.
What is the InChIKey of 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is AZVPHWSZVGCPEM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c1-12(2)21-14-6-4-13(5-7-14)10-16(18)17-9-8-15(11-17)22(3,19)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 129373830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).