(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C29H25BrN2O3S — CID 124538599

IUPAC(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C29H25BrN2O3S/c1-35-28-15-12-19(30)16-25(28)29-23-10-5-9-22(23)24-17-20(13-14-26(24)31-29)36(33,34)32-27-11-4-7-18-6-2-3-8-21(18)27/h2-9,11-17,22-23,29,31-32H,10H2,1H3/t22-,23+,29-/m0/s1
InChIKeyZLJTWPBHITZXEU-CTWZREHQSA-N
MW561.50 g/mol
LogP7.24
Rot. Bonds5

About (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538599) has the molecular formula C29H25BrN2O3S and a molecular weight of 561.50 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538599
Molecular FormulaC29H25BrN2O3S
Molecular Weight561.50 g/mol
Exact Mass560.08
IUPAC Name(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2[C@H]2C=CC[C@H]21
InChIInChI=1S/C29H25BrN2O3S/c1-35-28-15-12-19(30)16-25(28)29-23-10-5-9-22(23)24-17-20(13-14-26(24)31-29)36(33,34)32-27-11-4-7-18-6-2-3-8-21(18)27/h2-9,11-17,22-23,29,31-32H,10H2,1H3/t22-,23+,29-/m0/s1
InChIKeyZLJTWPBHITZXEU-CTWZREHQSA-N
XLogP7.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 57.24
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-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
(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)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538595
(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
(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193560
(3aR,4S,9bS)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836918
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538630
(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
N-cyclohexyl-4-(2-methoxynaphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242309
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969702
4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2979303

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-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-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(Br)cc1[C@H]1Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2[C@H]2C=CC[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is ZLJTWPBHITZXEU-CTWZREHQSA-N. The full InChI is InChI=1S/C29H25BrN2O3S/c1-35-28-15-12-19(30)16-25(28)29-23-10-5-9-22(23)24-17-20(13-14-26(24)31-29)36(33,34)32-27-11-4-7-18-6-2-3-8-21(18)27/h2-9,11-17,22-23,29,31-32H,10H2,1H3/t22-,23+,29-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 561.50 g/mol, XLogP of 7.24, 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-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).