(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one

C19H25NO3S — CID 132563892

IUPAC(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
SMILESCCCCC1=CC(=O)[C@@H]2[C@H]1CCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO3S/c1-3-4-6-15-13-18(21)19-17(15)7-5-12-20(19)24(22,23)16-10-8-14(2)9-11-16/h8-11,13,17,19H,3-7,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyXEQSQKWKRQTZPT-HKUYNNGSSA-N
MW347.48 g/mol
LogP3.46
Rot. Bonds5

About (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one

(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one (PubChem CID 132563892) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one.

Molecular Properties

Compound Name(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
PubChem CID132563892
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one
SMILESCCCCC1=CC(=O)[C@@H]2[C@H]1CCCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H25NO3S/c1-3-4-6-15-13-18(21)19-17(15)7-5-12-20(19)24(22,23)16-10-8-14(2)9-11-16/h8-11,13,17,19H,3-7,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyXEQSQKWKRQTZPT-HKUYNNGSSA-N
XLogP3.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The IUPAC name of (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one (CID 132563892) is (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one.
What is the SMILES notation for (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The canonical SMILES for (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one is CCCCC1=CC(=O)[C@@H]2[C@H]1CCCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
The InChIKey is XEQSQKWKRQTZPT-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-3-4-6-15-13-18(21)19-17(15)7-5-12-20(19)24(22,23)16-10-8-14(2)9-11-16/h8-11,13,17,19H,3-7,12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one?
(4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one has a molecular weight of 347.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-5-butyl-1-(4-methylphenyl)sulfonyl-3,4,4a,7a-tetrahydro-2H-cyclopenta[b]pyridin-7-one is sourced from PubChem (CID 132563892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).