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

C25H20BrF3N2O2S — CID 124538386

IUPAC(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C25H20BrF3N2O2S/c26-15-8-10-16(11-9-15)31-34(32,33)17-12-13-23-21(14-17)18-5-3-6-19(18)24(30-23)20-4-1-2-7-22(20)25(27,28)29/h1-5,7-14,18-19,24,30-31H,6H2/t18-,19+,24-/m0/s1
InChIKeyYZUMKIKQZUFAGA-GLDPYIMESA-N
MW549.41 g/mol
LogP7.10
Rot. Bonds4

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

(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538386) has the molecular formula C25H20BrF3N2O2S and a molecular weight of 549.41 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538386
Molecular FormulaC25H20BrF3N2O2S
Molecular Weight549.41 g/mol
Exact Mass548.04
IUPAC Name(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2
InChIInChI=1S/C25H20BrF3N2O2S/c26-15-8-10-16(11-9-15)31-34(32,33)17-12-13-23-21(14-17)18-5-3-6-19(18)24(30-23)20-4-1-2-7-22(20)25(27,28)29/h1-5,7-14,18-19,24,30-31H,6H2/t18-,19+,24-/m0/s1
InChIKeyYZUMKIKQZUFAGA-GLDPYIMESA-N
XLogP7.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.41
LogP ≤ 57.10
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)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aR,4R,9bR)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157371
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389
4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
CID 21229938
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193615
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547521
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538275
(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,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171968
(3aS,4S,9bR)-8-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171966
(3aR,4R,9bR)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126167495
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538386) is (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1C(F)(F)F)N2.
What is the InChIKey of (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is YZUMKIKQZUFAGA-GLDPYIMESA-N. The full InChI is InChI=1S/C25H20BrF3N2O2S/c26-15-8-10-16(11-9-15)31-34(32,33)17-12-13-23-21(14-17)18-5-3-6-19(18)24(30-23)20-4-1-2-7-22(20)25(27,28)29/h1-5,7-14,18-19,24,30-31H,6H2/t18-,19+,24-/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 549.41 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).