1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one

C15H19NO3S — CID 97414955

IUPAC1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-2-3-9-15(17)16-11-10-14(12-16)20(18,19)13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2/t14-/m0/s1
InChIKeyBLJUKNYQULEBON-AWEZNQCLSA-N
MW293.39 g/mol
LogP2.03
Rot. Bonds5

About 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one

1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 97414955) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID97414955
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H19NO3S/c1-2-3-9-15(17)16-11-10-14(12-16)20(18,19)13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2/t14-/m0/s1
InChIKeyBLJUKNYQULEBON-AWEZNQCLSA-N
XLogP2.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfonyl)-1-piperidin-1-ylethanone
CID 975540
1-(Phenylsulfonyl)-2-pyrrolidinone
CID 667602
1-(Azepan-1-yl)-2-(benzenesulfonyl)ethanone
CID 851316
1-[3-(Benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
CID 2726018
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
1-(benzenesulfonyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 24816510
[1-(Benzenesulfonyl)cyclopent-3-en-1-yl]-piperidin-1-ylmethanone
CID 24816513
1-(benzenesulfonyl)-N-prop-2-enylcyclopent-3-ene-1-carboxamide
CID 24819532
N-cyclohexyl-3-(phenylsulfonyl)propanamide
CID 6458857
3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
N-cyclopentyl-3-(phenylsulfonyl)propanamide
CID 6459253
(2E)-(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)(phenylsulfonyl)ethanenitrile
CID 1832447

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 97414955) is 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is BLJUKNYQULEBON-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-3-9-15(17)16-11-10-14(12-16)20(18,19)13-7-5-4-6-8-13/h2,4-8,14H,1,3,9-12H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one?
1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 293.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 97414955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).