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

C26H24BrClN2O3S — CID 124538312

IUPAC(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C26H24BrClN2O3S/c1-15-12-17(28)7-9-23(15)30-34(31,32)18-8-10-24-21(14-18)19-4-3-5-20(19)26(29-24)22-13-16(27)6-11-25(22)33-2/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19-,20+,26-/m0/s1
InChIKeyHKWDZOKFCCLXAO-UNVFRBQDSA-N
MW559.91 g/mol
LogP7.05
Rot. Bonds5

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

(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538312) has the molecular formula C26H24BrClN2O3S and a molecular weight of 559.91 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538312
Molecular FormulaC26H24BrClN2O3S
Molecular Weight559.91 g/mol
Exact Mass558.04
IUPAC Name(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C26H24BrClN2O3S/c1-15-12-17(28)7-9-23(15)30-34(31,32)18-8-10-24-21(14-18)19-4-3-5-20(19)26(29-24)22-13-16(27)6-11-25(22)33-2/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19-,20+,26-/m0/s1
InChIKeyHKWDZOKFCCLXAO-UNVFRBQDSA-N
XLogP7.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.91
LogP ≤ 57.05
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

(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389
(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-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900284
(3aR,4S,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373943
(3aR,4R,9bR)-4-(5-bromo-2-methoxyphenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7373947
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538599
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538614
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791
(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)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538630

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C)cc2[C@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is HKWDZOKFCCLXAO-UNVFRBQDSA-N. The full InChI is InChI=1S/C26H24BrClN2O3S/c1-15-12-17(28)7-9-23(15)30-34(31,32)18-8-10-24-21(14-18)19-4-3-5-20(19)26(29-24)22-13-16(27)6-11-25(22)33-2/h3-4,6-14,19-20,26,29-30H,5H2,1-2H3/t19-,20+,26-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 559.91 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).