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

C25H22BrClN2O2S — CID 124538336

IUPAC(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Br)cc2)N3)cc1Cl
InChIInChI=1S/C25H22BrClN2O2S/c1-15-5-10-18(13-23(15)27)29-32(30,31)19-11-12-24-22(14-19)20-3-2-4-21(20)25(28-24)16-6-8-17(26)9-7-16/h2-3,5-14,20-21,25,28-29H,4H2,1H3/t20-,21+,25+/m0/s1
InChIKeySNJSZOULEXAOAI-BPYKYCOYSA-N
MW529.89 g/mol
LogP7.04
Rot. Bonds4

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

(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538336) has the molecular formula C25H22BrClN2O2S and a molecular weight of 529.89 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538336
Molecular FormulaC25H22BrClN2O2S
Molecular Weight529.89 g/mol
Exact Mass528.03
IUPAC Name(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Br)cc2)N3)cc1Cl
InChIInChI=1S/C25H22BrClN2O2S/c1-15-5-10-18(13-23(15)27)29-32(30,31)19-11-12-24-22(14-19)20-3-2-4-21(20)25(28-24)16-6-8-17(26)9-7-16/h2-3,5-14,20-21,25,28-29H,4H2,1H3/t20-,21+,25+/m0/s1
InChIKeySNJSZOULEXAOAI-BPYKYCOYSA-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-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Related Compounds

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
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538275
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
(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-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
methyl 4-[(3aR,4S,9bS)-8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22331734
4-[[(3aR,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 6559773
4-[[(3aR,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 25044169
4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 21215712

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538336) is (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(Br)cc2)N3)cc1Cl.
What is the InChIKey of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is SNJSZOULEXAOAI-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O2S/c1-15-5-10-18(13-23(15)27)29-32(30,31)19-11-12-24-22(14-19)20-3-2-4-21(20)25(28-24)16-6-8-17(26)9-7-16/h2-3,5-14,20-21,25,28-29H,4H2,1H3/t20-,21+,25+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3-chloro-4-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-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).