N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H26N2O2S2 — CID 17237531

IUPACN-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)s1
InChIInChI=1S/C25H26N2O2S2/c1-15-7-9-18(13-16(15)2)27-31(28,29)19-10-11-23-22(14-19)20-5-4-6-21(20)25(26-23)24-12-8-17(3)30-24/h4-5,7-14,20-21,25-27H,6H2,1-3H3
InChIKeyZUSDJUZEPSLVLQ-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.30
Rot. Bonds4

About N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237531) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237531
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC NameN-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)s1
InChIInChI=1S/C25H26N2O2S2/c1-15-7-9-18(13-16(15)2)27-31(28,29)19-10-11-23-22(14-19)20-5-4-6-21(20)25(26-23)24-12-8-17(3)30-24/h4-5,7-14,20-21,25-27H,6H2,1-3H3
InChIKeyZUSDJUZEPSLVLQ-UHFFFAOYSA-N
XLogP6.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
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

(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538146
methyl 4-[(3aR,4S,9bS)-8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22331734
N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237597
N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241078
8-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237569
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538336
4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22331733
N-(3,5-dimethylphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237414

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237531) is N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3C=CCC32)s1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is ZUSDJUZEPSLVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-15-7-9-18(13-16(15)2)27-31(28,29)19-10-11-23-22(14-19)20-5-4-6-21(20)25(26-23)24-12-8-17(3)30-24/h4-5,7-14,20-21,25-27H,6H2,1-3H3.
What are the key properties of N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 450.63 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).