(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

C27H28N2O4S — CID 159097043

IUPAC(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(=O)c1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3OCC[C@@H]23)c1
InChIInChI=1S/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3/t23-,26?,27-/m0/s1
InChIKeyKCUMAXONMYVHRZ-BBDOPMDFSA-N
MW476.60 g/mol
LogP5.55
Rot. Bonds5

About (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 159097043) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID159097043
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(=O)c1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3OCC[C@@H]23)c1
InChIInChI=1S/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3/t23-,26?,27-/m0/s1
InChIKeyKCUMAXONMYVHRZ-BBDOPMDFSA-N
XLogP5.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925242
(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925222
(3aS)-N-(3,4-dimethylphenyl)-4-naphthalen-1-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925270
N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 156650623
(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925233
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
(3aS,4R,9bS)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925262
(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 156650697
methyl 4-[(3aR,4S,9bS)-8-[(3,4-dimethylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22331734
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
(3aS,9bS)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-sulfonamide
CID 156650599
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 2929512

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (CID 159097043) is (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is CC(=O)c1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3[C@H]3OCC[C@@H]23)c1.
What is the InChIKey of (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is KCUMAXONMYVHRZ-BBDOPMDFSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16-7-8-21(13-17(16)2)29-34(31,32)22-9-10-25-24(15-22)27-23(11-12-33-27)26(28-25)20-6-4-5-19(14-20)18(3)30/h4-10,13-15,23,26-29H,11-12H2,1-3H3/t23-,26?,27-/m0/s1.
What are the key properties of (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 476.60 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 159097043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).