(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one

C17H21NO3S — CID 102353531

IUPAC(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)N2C3=C(CC[C@H]2C)[C@H](C)CC3=O)cc1
InChIInChI=1S/C17H21NO3S/c1-11-4-7-14(8-5-11)22(20,21)18-13(3)6-9-15-12(2)10-16(19)17(15)18/h4-5,7-8,12-13H,6,9-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyDKZSNVNXDZELAA-CHWSQXEVSA-N
MW319.43 g/mol
LogP3.03
Rot. Bonds2

About (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one

(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one (PubChem CID 102353531) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one.

Molecular Properties

Compound Name(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one
PubChem CID102353531
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one
SMILESCc1ccc(S(=O)(=O)N2C3=C(CC[C@H]2C)[C@H](C)CC3=O)cc1
InChIInChI=1S/C17H21NO3S/c1-11-4-7-14(8-5-11)22(20,21)18-13(3)6-9-15-12(2)10-16(19)17(15)18/h4-5,7-8,12-13H,6,9-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyDKZSNVNXDZELAA-CHWSQXEVSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one with MolForge

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Related Compounds

2-benzyl-1-(phenylsulfonyl)-1,2-dihydropyridin-3(6H)-one
CID 44413786
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
N,4-dimethyl-N-[(1S,7R,8S)-9-oxo-8-bicyclo[5.2.0]nonanyl]benzenesulfonamide
CID 12995811
N-[(1S,2R)-2-butyl-4-oxocyclobutyl]-N,4-dimethylbenzenesulfonamide
CID 12997090
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
N,4-dimethyl-N-[(1S,6R,7S)-8-oxo-7-bicyclo[4.2.0]oct-4-enyl]benzenesulfonamide
CID 101765038
N,4-dimethyl-N-[(2R)-3-oxo-2-bicyclo[2.2.2]oct-5-enyl]benzenesulfonamide
CID 139254732
(S)-2-phenyl-1-tosyl-1,6-dihydropyridin-3(2H)-one
CID 90436581
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
1-[(2E)-10-(4-methylphenyl)sulfonyl-10-azabicyclo[7.2.1]dodeca-1(12),2-dien-2-yl]butan-1-one
CID 10862021
1-(4-Methylphenyl)sulfonyl-2,3,4,5-tetrahydrocyclopenta[b]pyrrol-6-one
CID 10956801

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The IUPAC name of (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one (CID 102353531) is (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one.
What is the SMILES notation for (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The canonical SMILES for (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one is Cc1ccc(S(=O)(=O)N2C3=C(CC[C@H]2C)[C@H](C)CC3=O)cc1.
What is the InChIKey of (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The InChIKey is DKZSNVNXDZELAA-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-11-4-7-14(8-5-11)22(20,21)18-13(3)6-9-15-12(2)10-16(19)17(15)18/h4-5,7-8,12-13H,6,9-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
(2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one has a molecular weight of 319.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyridin-7-one is sourced from PubChem (CID 102353531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).