4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H33N3O2S — CID 17238919

IUPAC4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(CC)c1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1
InChIInChI=1S/C25H33N3O2S/c1-5-28(6-2)19-12-10-18(11-13-19)25-22-9-7-8-21(22)23-16-20(14-15-24(23)26-25)31(29,30)27-17(3)4/h7-8,10-17,21-22,25-27H,5-6,9H2,1-4H3
InChIKeyNKFYOPGDQKRGGH-UHFFFAOYSA-N
MW439.63 g/mol
LogP5.05
Rot. Bonds7

About 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17238919) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17238919
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC Name4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(CC)c1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1
InChIInChI=1S/C25H33N3O2S/c1-5-28(6-2)19-12-10-18(11-13-19)25-22-9-7-8-21(22)23-16-20(14-15-24(23)26-25)31(29,30)27-17(3)4/h7-8,10-17,21-22,25-27H,5-6,9H2,1-4H3
InChIKeyNKFYOPGDQKRGGH-UHFFFAOYSA-N
XLogP5.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
4-[4-(diethylamino)phenyl]-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238854
4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237767
4-(2-methylphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241738
4-(4-propan-2-ylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239094
4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243832
N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
azepan-1-yl-[4-[4-(diethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]methanone
CID 17238996
4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240472
4-(4-fluorophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243828
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 21215710

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17238919) is 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCN(CC)c1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is NKFYOPGDQKRGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-5-28(6-2)19-12-10-18(11-13-19)25-22-9-7-8-21(22)23-16-20(14-15-24(23)26-25)31(29,30)27-17(3)4/h7-8,10-17,21-22,25-27H,5-6,9H2,1-4H3.
What are the key properties of 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 439.63 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17238919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).