N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H32N2O2S2 — CID 17244392

IUPACN-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCSc1ccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)cc1
InChIInChI=1S/C26H32N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h6,9,11-17,19,22-23,26-27H,3-5,7-8,10H2,1-2H3
InChIKeyKJBLUYYSPNGJNE-UHFFFAOYSA-N
MW468.69 g/mol
LogP6.19
Rot. Bonds5

About N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17244392) has the molecular formula C26H32N2O2S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17244392
Molecular FormulaC26H32N2O2S2
Molecular Weight468.69 g/mol
Exact Mass468.19
IUPAC NameN-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCSc1ccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)cc1
InChIInChI=1S/C26H32N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h6,9,11-17,19,22-23,26-27H,3-5,7-8,10H2,1-2H3
InChIKeyKJBLUYYSPNGJNE-UHFFFAOYSA-N
XLogP6.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240185
N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243975
N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237597
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237258
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
4-(4-chlorophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239380
4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239335
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17244392) is N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CSc1ccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is KJBLUYYSPNGJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h6,9,11-17,19,22-23,26-27H,3-5,7-8,10H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 468.69 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17244392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).