(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H22BrClN2O2S — CID 124538614

IUPAC(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2
InChIInChI=1S/C25H22BrClN2O2S/c1-15-9-10-16(27)13-24(15)29-32(30,31)17-11-12-23-21(14-17)18-6-4-7-19(18)25(28-23)20-5-2-3-8-22(20)26/h2-6,8-14,18-19,25,28-29H,7H2,1H3/t18-,19+,25-/m0/s1
InChIKeyCWYGSCVOVADTAI-CEYNDMKZSA-N
MW529.89 g/mol
LogP7.04
Rot. Bonds4

About (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538614) has the molecular formula C25H22BrClN2O2S and a molecular weight of 529.89 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538614
Molecular FormulaC25H22BrClN2O2S
Molecular Weight529.89 g/mol
Exact Mass528.03
IUPAC Name(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2
InChIInChI=1S/C25H22BrClN2O2S/c1-15-9-10-16(27)13-24(15)29-32(30,31)17-11-12-23-21(14-17)18-6-4-7-19(18)25(28-23)20-5-2-3-8-22(20)26/h2-6,8-14,18-19,25,28-29H,7H2,1H3/t18-,19+,25-/m0/s1
InChIKeyCWYGSCVOVADTAI-CEYNDMKZSA-N
XLogP7.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.89
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Related Compounds

4-[(3aS,4R,9bR)-8-[(5-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193590
(3aR,4S,9bS)-N-(4-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538306
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538312
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538630
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538140
(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836926
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538258
(3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538331
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538614) is (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Br)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is CWYGSCVOVADTAI-CEYNDMKZSA-N. The full InChI is InChI=1S/C25H22BrClN2O2S/c1-15-9-10-16(27)13-24(15)29-32(30,31)17-11-12-23-21(14-17)18-6-4-7-19(18)25(28-23)20-5-2-3-8-22(20)26/h2-6,8-14,18-19,25,28-29H,7H2,1H3/t18-,19+,25-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 529.89 g/mol, XLogP of 7.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).