1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one

C22H27NO3S — CID 90587464

IUPAC1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO3S/c24-22(16-8-7-12-19-10-3-1-4-11-19)23-17-9-13-20(23)18-27(25,26)21-14-5-2-6-15-21/h1-6,10-11,14-15,20H,7-9,12-13,16-18H2
InChIKeyFDUYEXFNVOYZNL-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.86
Rot. Bonds8

About 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one (PubChem CID 90587464) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
PubChem CID90587464
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H27NO3S/c24-22(16-8-7-12-19-10-3-1-4-11-19)23-17-9-13-20(23)18-27(25,26)21-14-5-2-6-15-21/h1-6,10-11,14-15,20H,7-9,12-13,16-18H2
InChIKeyFDUYEXFNVOYZNL-UHFFFAOYSA-N
XLogP3.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90585600
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90585691
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 71805873
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one (CID 90587464) is 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one is O=C(CCCCc1ccccc1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is FDUYEXFNVOYZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c24-22(16-8-7-12-19-10-3-1-4-11-19)23-17-9-13-20(23)18-27(25,26)21-14-5-2-6-15-21/h1-6,10-11,14-15,20H,7-9,12-13,16-18H2.
What are the key properties of 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one?
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 385.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 90587464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).