1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

C21H29NO3S — CID 74627752

IUPAC1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C4CCCC4)(C2)C3)cc1
InChIInChI=1S/C21H29NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-14-20(2)11-18(23)12-21(13-20,15-22)17-5-3-4-6-17/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyADPCNDYWUUGQSR-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.94
Rot. Bonds3

About 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627752) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627752
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C4CCCC4)(C2)C3)cc1
InChIInChI=1S/C21H29NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-14-20(2)11-18(23)12-21(13-20,15-22)17-5-3-4-6-17/h7-10,17H,3-6,11-15H2,1-2H3
InChIKeyADPCNDYWUUGQSR-UHFFFAOYSA-N
XLogP3.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
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
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
1-(4-Fluorophenyl)-5-methyl-3-tosyl-3-azabicyclo[3.3.1]nonan-7-one
CID 74627751
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627752) is 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C4CCCC4)(C2)C3)cc1.
What is the InChIKey of 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is ADPCNDYWUUGQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-16-7-9-19(10-8-16)26(24,25)22-14-20(2)11-18(23)12-21(13-20,15-22)17-5-3-4-6-17/h7-10,17H,3-6,11-15H2,1-2H3.
What are the key properties of 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 375.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).