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

C26H25FN2O4S — CID 2979303

IUPAC4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C3C=CCC32)c1OC
InChIInChI=1S/C26H25FN2O4S/c1-32-24-8-4-7-21(26(24)33-2)25-20-6-3-5-19(20)22-15-18(13-14-23(22)28-25)34(30,31)29-17-11-9-16(27)10-12-17/h3-5,7-15,19-20,25,28-29H,6H2,1-2H3
InChIKeyAAUVXYKHBGERAS-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.47
Rot. Bonds6

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

4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 2979303) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID2979303
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C3C=CCC32)c1OC
InChIInChI=1S/C26H25FN2O4S/c1-32-24-8-4-7-21(26(24)33-2)25-20-6-3-5-19(20)22-15-18(13-14-23(22)28-25)34(30,31)29-17-11-9-16(27)10-12-17/h3-5,7-15,19-20,25,28-29H,6H2,1-2H3
InChIKeyAAUVXYKHBGERAS-UHFFFAOYSA-N
XLogP5.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.47
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-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4520703
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538258
N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238412
(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-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538630
methyl 4-[(3aR,4S,9bS)-8-[(4-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6554285
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
(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,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 2979303) is 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C3C=CCC32)c1OC.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is AAUVXYKHBGERAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-32-24-8-4-7-21(26(24)33-2)25-20-6-3-5-19(20)22-15-18(13-14-23(22)28-25)34(30,31)29-17-11-9-16(27)10-12-17/h3-5,7-15,19-20,25,28-29H,6H2,1-2H3.
What are the key properties of 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 480.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)-N-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 2979303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).