2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone

C13H17NO3S — CID 975432

IUPAC2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-4-6-12(7-5-11)18(16,17)10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeySQENVDHMDRUMOT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.39
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone

2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone (PubChem CID 975432) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone
PubChem CID975432
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17NO3S/c1-11-4-6-12(7-5-11)18(16,17)10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChIKeySQENVDHMDRUMOT-UHFFFAOYSA-N
XLogP1.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
2-(2,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5200709
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 6217652
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-benzyl-N-ethyl-2-(phenylsulfonyl)acetamide
CID 2984897
2-[(4-Methylphenyl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 875861
1-{3-[(4-Methylphenyl)thio]propanoyl}pyrrolidine
CID 893368
N,N-dimethyl-3-[(4-methylphenyl)thio]propanamide
CID 893856
N,N-dimethyl-2-[(4-methylphenyl)sulfonyl]acetamide
CID 975418
4,6-dimethyl-3-[(4-methylphenyl)sulfonyl]-1-(2-methyl-2-propenyl)-2(1H)-pyridinone
CID 1483839
2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone (CID 975432) is 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone is Cc1ccc(S(=O)(=O)CC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone?
The InChIKey is SQENVDHMDRUMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-11-4-6-12(7-5-11)18(16,17)10-13(15)14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone?
2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone has a molecular weight of 267.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 975432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).