1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole

C14H17NO2S — CID 102574055

IUPAC1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CCC3C=CCC32)cc1
InChIInChI=1S/C14H17NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-9-12-3-2-4-14(12)15/h2-3,5-8,12,14H,4,9-10H2,1H3
InChIKeyZUKUCOWZWANSSS-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.33
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole

1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole (PubChem CID 102574055) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
PubChem CID102574055
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
SMILESCc1ccc(S(=O)(=O)N2CCC3C=CCC32)cc1
InChIInChI=1S/C14H17NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-9-12-3-2-4-14(12)15/h2-3,5-8,12,14H,4,9-10H2,1H3
InChIKeyZUKUCOWZWANSSS-UHFFFAOYSA-N
XLogP2.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882
(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
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
CID 175108840
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole (CID 102574055) is 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole is Cc1ccc(S(=O)(=O)N2CCC3C=CCC32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole?
The InChIKey is ZUKUCOWZWANSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-9-12-3-2-4-14(12)15/h2-3,5-8,12,14H,4,9-10H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole?
1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole has a molecular weight of 263.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole is sourced from PubChem (CID 102574055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).