(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one

C18H23NO3S — CID 101270914

IUPAC(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C/C=C\CCCC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-8-10-16(11-9-14)23(21,22)19-12-15-6-4-2-3-5-7-18(20)17(15)13-19/h2,4,8-11,15,17H,3,5-7,12-13H2,1H3/b4-2-/t15-,17+/m0/s1
InChIKeyGYGYDXTXHMWRTL-MGXZMBACSA-N
MW333.45 g/mol
LogP2.93
Rot. Bonds2

About (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one

(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one (PubChem CID 101270914) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one.

Molecular Properties

Compound Name(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one
PubChem CID101270914
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C/C=C\CCCC(=O)[C@@H]3C2)cc1
InChIInChI=1S/C18H23NO3S/c1-14-8-10-16(11-9-14)23(21,22)19-12-15-6-4-2-3-5-7-18(20)17(15)13-19/h2,4,8-11,15,17H,3,5-7,12-13H2,1H3/b4-2-/t15-,17+/m0/s1
InChIKeyGYGYDXTXHMWRTL-MGXZMBACSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.93
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

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
CID 132961426
1-[(4-Isobutylphenyl)sulfonyl]pyrrolidine
CID 778269
1-(4-Tolylsulfonyl)pyrrolidin-3-one
CID 535802
2-Ethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 44825799
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 134154388
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
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
2-Pyrrolidinone, 5-methyl-1-[(4-methylphenyl)sulfonyl]-
CID 563068
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030

Frequently Asked Questions

What is the IUPAC name of (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one?
The IUPAC name of (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one (CID 101270914) is (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one.
What is the SMILES notation for (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one?
The canonical SMILES for (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one is Cc1ccc(S(=O)(=O)N2C[C@@H]3C/C=C\CCCC(=O)[C@@H]3C2)cc1.
What is the InChIKey of (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one?
The InChIKey is GYGYDXTXHMWRTL-MGXZMBACSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-8-10-16(11-9-14)23(21,22)19-12-15-6-4-2-3-5-7-18(20)17(15)13-19/h2,4,8-11,15,17H,3,5-7,12-13H2,1H3/b4-2-/t15-,17+/m0/s1.
What are the key properties of (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one?
(3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one has a molecular weight of 333.45 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,10aS)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8,9,10a-octahydrocyclonona[c]pyrrol-10-one is sourced from PubChem (CID 101270914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).