(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one

C26H37NO3S — CID 134999856

IUPAC(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one
SMILESCCCCC1=C(CCCC)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3CCCC(C1=O)[C@@H]32
InChIInChI=1S/C26H37NO3S/c1-4-6-9-20-21(10-7-5-2)26(28)22-11-8-12-24-25(22)23(20)17-27(24)31(29,30)19-15-13-18(3)14-16-19/h13-16,22-25H,4-12,17H2,1-3H3/t22?,23-,24?,25-/m1/s1
InChIKeyKMMUPGWPAOQILW-RULIFZQXSA-N
MW443.65 g/mol
LogP5.66
Rot. Bonds8

About (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one

(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one (PubChem CID 134999856) has the molecular formula C26H37NO3S and a molecular weight of 443.65 g/mol. Its IUPAC name is (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one.

Molecular Properties

Compound Name(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one
PubChem CID134999856
Molecular FormulaC26H37NO3S
Molecular Weight443.65 g/mol
Exact Mass443.25
IUPAC Name(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one
SMILESCCCCC1=C(CCCC)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3CCCC(C1=O)[C@@H]32
InChIInChI=1S/C26H37NO3S/c1-4-6-9-20-21(10-7-5-2)26(28)22-11-8-12-24-25(22)23(20)17-27(24)31(29,30)19-15-13-18(3)14-16-19/h13-16,22-25H,4-12,17H2,1-3H3/t22?,23-,24?,25-/m1/s1
InChIKeyKMMUPGWPAOQILW-RULIFZQXSA-N
XLogP5.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
(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
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
(1S,2S,6R,10S,11R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[9.2.1.02,6.02,10]tetradec-12-en-3-one
CID 139190316
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
1-[2-(4-Methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindol-4-yl]ethanone
CID 89904274
5-Butyl-3,3-dimethyl-2-(4-methylphenyl)sulfonyl-1,4,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
CID 101174978
(3R,3aS)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3,3a,4-tetrahydrocyclopenta[b]pyrrol-5-one
CID 10959136
(6aS)-2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11164038

Frequently Asked Questions

What is the IUPAC name of (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one?
The IUPAC name of (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one (CID 134999856) is (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one.
What is the SMILES notation for (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one?
The canonical SMILES for (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one is CCCCC1=C(CCCC)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C3CCCC(C1=O)[C@@H]32.
What is the InChIKey of (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one?
The InChIKey is KMMUPGWPAOQILW-RULIFZQXSA-N. The full InChI is InChI=1S/C26H37NO3S/c1-4-6-9-20-21(10-7-5-2)26(28)22-11-8-12-24-25(22)23(20)17-27(24)31(29,30)19-15-13-18(3)14-16-19/h13-16,22-25H,4-12,17H2,1-3H3/t22?,23-,24?,25-/m1/s1.
What are the key properties of (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one?
(2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one has a molecular weight of 443.65 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,9S)-3,4-dibutyl-1-(4-methylphenyl)sulfonyl-2,2a,5a,6,7,8,8a,9-octahydrobenzo[cd]indol-5-one is sourced from PubChem (CID 134999856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).