5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one

C21H29NO3S — CID 101174978

IUPAC5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
SMILESCCCCC1=C2CC(C)(C)N(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O
InChIInChI=1S/C21H29NO3S/c1-5-6-7-18-19-13-21(3,4)22(14-16(19)12-20(18)23)26(24,25)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyMNMRXEHSFIRDGX-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.24
Rot. Bonds5

About 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one

5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one (PubChem CID 101174978) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one.

Molecular Properties

Compound Name5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
PubChem CID101174978
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
SMILESCCCCC1=C2CC(C)(C)N(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O
InChIInChI=1S/C21H29NO3S/c1-5-6-7-18-19-13-21(3,4)22(14-16(19)12-20(18)23)26(24,25)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3
InChIKeyMNMRXEHSFIRDGX-UHFFFAOYSA-N
XLogP4.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one with MolForge

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
N-tert-butyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1007879
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one?
The IUPAC name of 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one (CID 101174978) is 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one.
What is the SMILES notation for 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one?
The canonical SMILES for 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one is CCCCC1=C2CC(C)(C)N(S(=O)(=O)c3ccc(C)cc3)CC2CC1=O.
What is the InChIKey of 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one?
The InChIKey is MNMRXEHSFIRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-5-6-7-18-19-13-21(3,4)22(14-16(19)12-20(18)23)26(24,25)17-10-8-15(2)9-11-17/h8-11,16H,5-7,12-14H2,1-4H3.
What are the key properties of 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one?
5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one has a molecular weight of 375.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one is sourced from PubChem (CID 101174978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).