1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine

C16H23NO5S2 — CID 127756095

IUPAC1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C2CCOCC2)cc1
InChIInChI=1S/C16H23NO5S2/c1-23(18,19)14-4-6-15(7-5-14)24(20,21)17-10-2-3-16(17)13-8-11-22-12-9-13/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyOLGKKOBPIWHXAT-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.67
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine

1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine (PubChem CID 127756095) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine
PubChem CID127756095
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C2CCOCC2)cc1
InChIInChI=1S/C16H23NO5S2/c1-23(18,19)14-4-6-15(7-5-14)24(20,21)17-10-2-3-16(17)13-8-11-22-12-9-13/h4-7,13,16H,2-3,8-12H2,1H3
InChIKeyOLGKKOBPIWHXAT-UHFFFAOYSA-N
XLogP1.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(1,3-dioxolan-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
CID 52847388
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)phenyl]methanamine
CID 65319523
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
4-[1-(benzenesulfonyl)pyrrolidin-2-yl]piperidine
CID 60978954

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine?
The IUPAC name of 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine (CID 127756095) is 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2C2CCOCC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine?
The InChIKey is OLGKKOBPIWHXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-23(18,19)14-4-6-15(7-5-14)24(20,21)17-10-2-3-16(17)13-8-11-22-12-9-13/h4-7,13,16H,2-3,8-12H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine?
1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine has a molecular weight of 373.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)sulfonyl-2-(oxan-4-yl)pyrrolidine is sourced from PubChem (CID 127756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).