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

C32H38N2O4S — CID 156650623

IUPACN-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCCCC(CC)C(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCCC23)cc1
InChIInChI=1S/C32H38N2O4S/c1-5-7-22(6-2)31(35)24-11-9-23(10-12-24)30-27-16-17-38-32(27)28-19-26(14-15-29(28)33-30)39(36,37)34-25-13-8-20(3)21(4)18-25/h8-15,18-19,22,27,30,32-34H,5-7,16-17H2,1-4H3
InChIKeyZNKZCVMJDXEDPI-UHFFFAOYSA-N
MW546.73 g/mol
LogP7.36
Rot. Bonds9

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

N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 156650623) has the molecular formula C32H38N2O4S and a molecular weight of 546.73 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID156650623
Molecular FormulaC32H38N2O4S
Molecular Weight546.73 g/mol
Exact Mass546.26
IUPAC NameN-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCCCC(CC)C(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCCC23)cc1
InChIInChI=1S/C32H38N2O4S/c1-5-7-22(6-2)31(35)24-11-9-23(10-12-24)30-27-16-17-38-32(27)28-19-26(14-15-29(28)33-30)39(36,37)34-25-13-8-20(3)21(4)18-25/h8-15,18-19,22,27,30,32-34H,5-7,16-17H2,1-4H3
InChIKeyZNKZCVMJDXEDPI-UHFFFAOYSA-N
XLogP7.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925242
(3aS,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 159097043
(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-(3,4-dimethylphenyl)-4-naphthalen-1-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925270
(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
(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
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
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
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 22331733

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (CID 156650623) is N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is CCCC(CC)C(=O)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCCC23)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is ZNKZCVMJDXEDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4S/c1-5-7-22(6-2)31(35)24-11-9-23(10-12-24)30-27-16-17-38-32(27)28-19-26(14-15-29(28)33-30)39(36,37)34-25-13-8-20(3)21(4)18-25/h8-15,18-19,22,27,30,32-34H,5-7,16-17H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 546.73 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[4-(2-ethylpentanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 156650623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).