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

C24H19Cl2N3O4S — CID 124538262

IUPAC(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C24H19Cl2N3O4S/c25-15-6-10-21(26)23(12-15)28-34(32,33)17-9-11-22-20(13-17)18-2-1-3-19(18)24(27-22)14-4-7-16(8-5-14)29(30)31/h1-2,4-13,18-19,24,27-28H,3H2/t18-,19+,24+/m0/s1
InChIKeyUDQHRBRCMWKTIT-XLNZFTOWSA-N
MW516.41 g/mol
LogP6.53
Rot. Bonds5

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

(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538262) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538262
Molecular FormulaC24H19Cl2N3O4S
Molecular Weight516.41 g/mol
Exact Mass515.05
IUPAC Name(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C24H19Cl2N3O4S/c25-15-6-10-21(26)23(12-15)28-34(32,33)17-9-11-22-20(13-17)18-2-1-3-19(18)24(27-22)14-4-7-16(8-5-14)29(30)31/h1-2,4-13,18-19,24,27-28H,3H2/t18-,19+,24+/m0/s1
InChIKeyUDQHRBRCMWKTIT-XLNZFTOWSA-N
XLogP6.53
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538331
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
4-[(3aS,4R,9bR)-8-[(5-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22193590
4-(4-nitrophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244113
(3aR,4R,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322756
(3aR,4S,9bR)-8-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7322755
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538511
(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 40580137
4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240472
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538258
8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240125

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538262) is (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=[N+]([O-])c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is UDQHRBRCMWKTIT-XLNZFTOWSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c25-15-6-10-21(26)23(12-15)28-34(32,33)17-9-11-22-20(13-17)18-2-1-3-19(18)24(27-22)14-4-7-16(8-5-14)29(30)31/h1-2,4-13,18-19,24,27-28H,3H2/t18-,19+,24+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 516.41 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).