1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C14H19NO3S — CID 12643847

IUPAC1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-14(16)13-5-4-10-15(13)19(17,18)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyOQQXRSYPVVNVIQ-ZDUSSCGKSA-N
MW281.38 g/mol
LogP2.13
Rot. Bonds4

About 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one

1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 12643847) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID12643847
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-14(16)13-5-4-10-15(13)19(17,18)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyOQQXRSYPVVNVIQ-ZDUSSCGKSA-N
XLogP2.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
(2S)-N-[2-[ethyl(methyl)amino]ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 60592948
(2S)-N-(1-adamantylmethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 11934910

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 12643847) is 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one is CCC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is OQQXRSYPVVNVIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-14(16)13-5-4-10-15(13)19(17,18)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 281.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 12643847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).