1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

C18H18ClNO3S — CID 71805583

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18ClNO3S/c19-17-9-5-4-6-14(17)12-18(21)20-11-10-16(13-20)24(22,23)15-7-2-1-3-8-15/h1-9,16H,10-13H2
InChIKeyHJTRDDNLMAPUIW-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.96
Rot. Bonds4

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 71805583) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
PubChem CID71805583
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H18ClNO3S/c19-17-9-5-4-6-14(17)12-18(21)20-11-10-16(13-20)24(22,23)15-7-2-1-3-8-15/h1-9,16H,10-13H2
InChIKeyHJTRDDNLMAPUIW-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
CID 80677513
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
CID 71805586
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91921417
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63396274
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone (CID 71805583) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is HJTRDDNLMAPUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-17-9-5-4-6-14(17)12-18(21)20-11-10-16(13-20)24(22,23)15-7-2-1-3-8-15/h1-9,16H,10-13H2.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 363.87 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 71805583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).