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

C32H30N2O4S — CID 170925242

IUPAC(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2[C@H](c2ccc(C(=O)c4ccccc4)cc2)N3)cc1C
InChIInChI=1S/C32H30N2O4S/c1-20-8-13-25(18-21(20)2)34-39(36,37)26-14-15-29-28(19-26)32-27(16-17-38-32)30(33-29)22-9-11-24(12-10-22)31(35)23-6-4-3-5-7-23/h3-15,18-19,27,30,32-34H,16-17H2,1-2H3/t27-,30-,32?/m0/s1
InChIKeyLGWZOCSNLXZHTB-QDBBHCTGSA-N
MW538.67 g/mol
LogP6.58
Rot. Bonds6

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

(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 170925242) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID170925242
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2[C@H](c2ccc(C(=O)c4ccccc4)cc2)N3)cc1C
InChIInChI=1S/C32H30N2O4S/c1-20-8-13-25(18-21(20)2)34-39(36,37)26-14-15-29-28(19-26)32-27(16-17-38-32)30(33-29)22-9-11-24(12-10-22)31(35)23-6-4-3-5-7-23/h3-15,18-19,27,30,32-34H,16-17H2,1-2H3/t27-,30-,32?/m0/s1
InChIKeyLGWZOCSNLXZHTB-QDBBHCTGSA-N
XLogP6.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide with MolForge

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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,9bS)-4-(3-acetylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 159097043
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)-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,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
(3aR,4R)-4-(4-acetylphenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 170925244
(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
4-(8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 43912308
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
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 (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (CID 170925242) is (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2OCC[C@H]2[C@H](c2ccc(C(=O)c4ccccc4)cc2)N3)cc1C.
What is the InChIKey of (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is LGWZOCSNLXZHTB-QDBBHCTGSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-20-8-13-25(18-21(20)2)34-39(36,37)26-14-15-29-28(19-26)32-27(16-17-38-32)30(33-29)22-9-11-24(12-10-22)31(35)23-6-4-3-5-7-23/h3-15,18-19,27,30,32-34H,16-17H2,1-2H3/t27-,30-,32?/m0/s1.
What are the key properties of (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 538.67 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-4-(4-benzoylphenyl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 170925242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).