[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone

C17H18N2O3S — CID 71805873

IUPAC[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(14-8-10-18-11-9-14)19-12-4-5-15(19)13-23(21,22)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2
InChIKeyXHJJGJRLWMFTSV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.16
Rot. Bonds4

About [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 71805873) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID71805873
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18N2O3S/c20-17(14-8-10-18-11-9-14)19-12-4-5-15(19)13-23(21,22)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2
InChIKeyXHJJGJRLWMFTSV-UHFFFAOYSA-N
XLogP2.16
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 90585651
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90585694
(2-ethylpyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 84514744
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 90585652
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90585697
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 90585599
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(1,3-benzothiazol-2-yl)methanone
CID 97354966
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 71805873) is [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is XHJJGJRLWMFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-17(14-8-10-18-11-9-14)19-12-4-5-15(19)13-23(21,22)16-6-2-1-3-7-16/h1-3,6-11,15H,4-5,12-13H2.
What are the key properties of [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 330.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 71805873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).