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

C24H19BrCl2N2O2S — CID 124538275

IUPAC(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C24H19BrCl2N2O2S/c25-15-6-4-14(5-7-15)24-21-3-1-2-20(21)22-13-19(8-9-23(22)28-24)32(30,31)29-18-11-16(26)10-17(27)12-18/h1-2,4-13,20-21,24,28-29H,3H2/t20-,21+,24+/m0/s1
InChIKeyGNNLPSQLGQDYIQ-YZUZCNPQSA-N
MW550.31 g/mol
LogP7.38
Rot. Bonds4

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

(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538275) has the molecular formula C24H19BrCl2N2O2S and a molecular weight of 550.31 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538275
Molecular FormulaC24H19BrCl2N2O2S
Molecular Weight550.31 g/mol
Exact Mass547.97
IUPAC Name(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C24H19BrCl2N2O2S/c25-15-6-4-14(5-7-15)24-21-3-1-2-20(21)22-13-19(8-9-23(22)28-24)32(30,31)29-18-11-16(26)10-17(27)12-18/h1-2,4-13,20-21,24,28-29H,3H2/t20-,21+,24+/m0/s1
InChIKeyGNNLPSQLGQDYIQ-YZUZCNPQSA-N
XLogP7.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.31
LogP ≤ 57.38
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'}

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Related Compounds

(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-chloro-4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538336
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
(3aS,4S,9bS)-4-(4-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898166
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106
(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-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339200
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538275) is (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is GNNLPSQLGQDYIQ-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O2S/c25-15-6-4-14(5-7-15)24-21-3-1-2-20(21)22-13-19(8-9-23(22)28-24)32(30,31)29-18-11-16(26)10-17(27)12-18/h1-2,4-13,20-21,24,28-29H,3H2/t20-,21+,24+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 550.31 g/mol, XLogP of 7.38, 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-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).