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

C29H32N2O4S — CID 170925222

IUPAC(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-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)C(C)C)cc2)N3)cc1C
InChIInChI=1S/C29H32N2O4S/c1-17(2)28(32)21-8-6-20(7-9-21)27-24-13-14-35-29(24)25-16-23(11-12-26(25)30-27)36(33,34)31-22-10-5-18(3)19(4)15-22/h5-12,15-17,24,27,29-31H,13-14H2,1-4H3/t24-,27-,29?/m1/s1
InChIKeyAXPKUBYDIGVQQZ-MPXLCVCVSA-N
MW504.65 g/mol
LogP6.19
Rot. Bonds6

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

(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 170925222) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID170925222
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC Name(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-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)C(C)C)cc2)N3)cc1C
InChIInChI=1S/C29H32N2O4S/c1-17(2)28(32)21-8-6-20(7-9-21)27-24-13-14-35-29(24)25-16-23(11-12-26(25)30-27)36(33,34)31-22-10-5-18(3)19(4)15-22/h5-12,15-17,24,27,29-31H,13-14H2,1-4H3/t24-,27-,29?/m1/s1
InChIKeyAXPKUBYDIGVQQZ-MPXLCVCVSA-N
XLogP6.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-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)C(C)C)cc2)N3)cc1C.
What is the InChIKey of (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is AXPKUBYDIGVQQZ-MPXLCVCVSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-17(2)28(32)21-8-6-20(7-9-21)27-24-13-14-35-29(24)25-16-23(11-12-26(25)30-27)36(33,34)31-22-10-5-18(3)19(4)15-22/h5-12,15-17,24,27,29-31H,13-14H2,1-4H3/t24-,27-,29?/m1/s1.
What are the key properties of (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 504.65 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-N-(3,4-dimethylphenyl)-4-[4-(2-methylpropanoyl)phenyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 170925222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).