(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one

C17H21NO3S — CID 11359085

IUPAC(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@@H]3C2)cc1
InChIInChI=1S/C17H21NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-14-4-2-3-5-16(19)10-15(14)12-18/h2,4,6-9,14-15H,3,5,10-12H2,1H3/b4-2-/t14-,15+/m1/s1
InChIKeySNJDMUGYQCAUBJ-JYIXZZHJSA-N
MW319.43 g/mol
LogP2.54
Rot. Bonds2

About (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one

(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one (PubChem CID 11359085) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
PubChem CID11359085
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@@H]3C2)cc1
InChIInChI=1S/C17H21NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-14-4-2-3-5-16(19)10-15(14)12-18/h2,4,6-9,14-15H,3,5,10-12H2,1H3/b4-2-/t14-,15+/m1/s1
InChIKeySNJDMUGYQCAUBJ-JYIXZZHJSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 778269
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
2-[1-(4-Tert-butylphenyl)sulfonylpiperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 162666488
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 145927376
(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-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
(4R,5S)-4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11021870
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665

Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The IUPAC name of (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one (CID 11359085) is (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one.
What is the SMILES notation for (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The canonical SMILES for (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3CC(=O)CC/C=C\[C@@H]3C2)cc1.
What is the InChIKey of (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
The InChIKey is SNJDMUGYQCAUBJ-JYIXZZHJSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-6-8-17(9-7-13)22(20,21)18-11-14-4-2-3-5-16(19)10-15(14)12-18/h2,4,6-9,14-15H,3,5,10-12H2,1H3/b4-2-/t14-,15+/m1/s1.
What are the key properties of (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one?
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one has a molecular weight of 319.43 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one is sourced from PubChem (CID 11359085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).