(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one

C22H23NO5S2 — CID 102175799

IUPAC(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccccc3)C3=CC(=O)C[C@]3(C)C2)cc1
InChIInChI=1S/C22H23NO5S2/c1-16-8-10-19(11-9-16)30(27,28)23-14-21(20-12-17(24)13-22(20,2)15-23)29(25,26)18-6-4-3-5-7-18/h3-12,21H,13-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyATEQYNVFVGJUNQ-FCHUYYIVSA-N
MW445.56 g/mol
LogP2.75
Rot. Bonds4

About (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one

(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one (PubChem CID 102175799) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
PubChem CID102175799
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccccc3)C3=CC(=O)C[C@]3(C)C2)cc1
InChIInChI=1S/C22H23NO5S2/c1-16-8-10-19(11-9-16)30(27,28)23-14-21(20-12-17(24)13-22(20,2)15-23)29(25,26)18-6-4-3-5-7-18/h3-12,21H,13-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyATEQYNVFVGJUNQ-FCHUYYIVSA-N
XLogP2.75
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(3R,5R)-3-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine
CID 71477070
N-(benzenesulfonyl)-N-[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl]benzenesulfonamide
CID 162399997
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexane-1-carbaldehyde
CID 162367534
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164

Frequently Asked Questions

What is the IUPAC name of (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one (CID 102175799) is (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one.
What is the SMILES notation for (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one is Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccccc3)C3=CC(=O)C[C@]3(C)C2)cc1.
What is the InChIKey of (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one?
The InChIKey is ATEQYNVFVGJUNQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-16-8-10-19(11-9-16)30(27,28)23-14-21(20-12-17(24)13-22(20,2)15-23)29(25,26)18-6-4-3-5-7-18/h3-12,21H,13-15H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one?
(4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one has a molecular weight of 445.56 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-4-(benzenesulfonyl)-7a-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 102175799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).