1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one

C14H18ClNO3S — CID 90587716

IUPAC1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-2-3-14(17)16-9-8-13(10-16)20(18,19)12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyICIHNEFLTAPZPN-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one

1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one (PubChem CID 90587716) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
PubChem CID90587716
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-2-3-14(17)16-9-8-13(10-16)20(18,19)12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyICIHNEFLTAPZPN-UHFFFAOYSA-N
XLogP2.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
3-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90587847
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
CID 87288005
(3R)-3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 97427307
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 90587778
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587816
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one (CID 90587716) is 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one is CCCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
The InChIKey is ICIHNEFLTAPZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-3-14(17)16-9-8-13(10-16)20(18,19)12-6-4-11(15)5-7-12/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one?
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one has a molecular weight of 315.82 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 90587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).