4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

C18H23NO3S — CID 11450438

IUPAC4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCCCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O
InChIInChI=1S/C18H23NO3S/c1-3-4-5-16-17-12-19(11-14(17)10-18(16)20)23(21,22)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyVJIIBSLIGJDQMI-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.08
Rot. Bonds5

About 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one

4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (PubChem CID 11450438) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
PubChem CID11450438
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
SMILESCCCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O
InChIInChI=1S/C18H23NO3S/c1-3-4-5-16-17-12-19(11-14(17)10-18(16)20)23(21,22)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyVJIIBSLIGJDQMI-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
(3aS,9bS)-6-methyl-3-methylidene-1-(4-methylphenyl)sulfonyl-9-phenyl-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162675469
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3aS)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250888
(3aS)-6-ethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250889
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one (CID 11450438) is 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is CCCCC1=C2CN(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O.
What is the InChIKey of 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
The InChIKey is VJIIBSLIGJDQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-3-4-5-16-17-12-19(11-14(17)10-18(16)20)23(21,22)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one?
4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one has a molecular weight of 333.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 11450438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).