(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

C21H29NO3S — CID 134142390

IUPAC(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC[C@H]1C(=O)C[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C21H29NO3S/c1-3-17-18-5-4-6-19-21(18)15(13-20(17)23)11-12-22(19)26(24,25)16-9-7-14(2)8-10-16/h7-10,15,17-19,21H,3-6,11-13H2,1-2H3/t15-,17+,18+,19+,21+/m0/s1
InChIKeyPZMUSBZBIIMWES-PPVISPMTSA-N
MW375.53 g/mol
LogP3.79
Rot. Bonds3

About (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (PubChem CID 134142390) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
PubChem CID134142390
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC[C@H]1C(=O)C[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCC[C@H]1[C@@H]23
InChIInChI=1S/C21H29NO3S/c1-3-17-18-5-4-6-19-21(18)15(13-20(17)23)11-12-22(19)26(24,25)16-9-7-14(2)8-10-16/h7-10,15,17-19,21H,3-6,11-13H2,1-2H3/t15-,17+,18+,19+,21+/m0/s1
InChIKeyPZMUSBZBIIMWES-PPVISPMTSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (CID 134142390) is (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.
What is the SMILES notation for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The canonical SMILES for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is CC[C@H]1C(=O)C[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CCC[C@H]1[C@@H]23.
What is the InChIKey of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The InChIKey is PZMUSBZBIIMWES-PPVISPMTSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-3-17-18-5-4-6-19-21(18)15(13-20(17)23)11-12-22(19)26(24,25)16-9-7-14(2)8-10-16/h7-10,15,17-19,21H,3-6,11-13H2,1-2H3/t15-,17+,18+,19+,21+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one has a molecular weight of 375.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is sourced from PubChem (CID 134142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).