(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C18H21NO3S2 — CID 55776937

IUPAC(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccsc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-13(2)24(21,22)16-7-5-14(6-8-16)18(20)19-10-3-4-17(19)15-9-11-23-12-15/h5-9,11-13,17H,3-4,10H2,1-2H3
InChIKeyHYUMELWJSFBQER-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.91
Rot. Bonds4

About (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 55776937) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID55776937
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccsc2)cc1
InChIInChI=1S/C18H21NO3S2/c1-13(2)24(21,22)16-7-5-14(6-8-16)18(20)19-10-3-4-17(19)15-9-11-23-12-15/h5-9,11-13,17H,3-4,10H2,1-2H3
InChIKeyHYUMELWJSFBQER-UHFFFAOYSA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
N-pyridin-4-yl-4-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949204
N-pyridin-4-yl-4-[(2S)-2-thiophen-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 51949206
(2S)-1-(4-propan-2-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119365064
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
5-[(2R)-2-thiophen-3-ylpyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701017
pyridin-3-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51729082
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024
4-methyl-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]pentan-1-one
CID 51948019

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 55776937) is (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccsc2)cc1.
What is the InChIKey of (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is HYUMELWJSFBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-13(2)24(21,22)16-7-5-14(6-8-16)18(20)19-10-3-4-17(19)15-9-11-23-12-15/h5-9,11-13,17H,3-4,10H2,1-2H3.
What are the key properties of (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
(4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 363.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfonylphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 55776937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).