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

C26H24Cl2N2O4S — CID 124538258

IUPAC(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C26H24Cl2N2O4S/c1-33-24-8-4-7-19(26(24)34-2)25-18-6-3-5-17(18)20-14-16(10-12-22(20)29-25)35(31,32)30-23-13-15(27)9-11-21(23)28/h3-5,7-14,17-18,25,29-30H,6H2,1-2H3/t17-,18+,25-/m0/s1
InChIKeyYENHABWKPKRFDU-ATLLOTDBSA-N
MW531.46 g/mol
LogP6.64
Rot. Bonds6

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

(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538258) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538258
Molecular FormulaC26H24Cl2N2O4S
Molecular Weight531.46 g/mol
Exact Mass530.08
IUPAC Name(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)c1OC
InChIInChI=1S/C26H24Cl2N2O4S/c1-33-24-8-4-7-19(26(24)34-2)25-18-6-3-5-17(18)20-14-16(10-12-22(20)29-25)35(31,32)30-23-13-15(27)9-11-21(23)28/h3-5,7-14,17-18,25,29-30H,6H2,1-2H3/t17-,18+,25-/m0/s1
InChIKeyYENHABWKPKRFDU-ATLLOTDBSA-N
XLogP6.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 56.64
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'}

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Related Compounds

(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193564
4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2979303
(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-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4520703
(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538299
(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-(4-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538312
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538614
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538262
4-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538258) is (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4Cl)cc3[C@H]3C=CC[C@H]32)c1OC.
What is the InChIKey of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is YENHABWKPKRFDU-ATLLOTDBSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-33-24-8-4-7-19(26(24)34-2)25-18-6-3-5-17(18)20-14-16(10-12-22(20)29-25)35(31,32)30-23-13-15(27)9-11-21(23)28/h3-5,7-14,17-18,25,29-30H,6H2,1-2H3/t17-,18+,25-/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 531.46 g/mol, XLogP of 6.64, 6 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-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).