(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

C26H33N3O4S — CID 170925233

IUPAC(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(=O)N1CCC([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCC[C@H]32)CC1
InChIInChI=1S/C26H33N3O4S/c1-16-4-5-20(14-17(16)2)28-34(31,32)21-6-7-24-23(15-21)26-22(10-13-33-26)25(27-24)19-8-11-29(12-9-19)18(3)30/h4-7,14-15,19,22,25-28H,8-13H2,1-3H3/t22-,25-,26?/m0/s1
InChIKeyCGUGNKFNLQTMDQ-UQVBRKOYSA-N
MW483.63 g/mol
LogP4.23
Rot. Bonds4

About (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 170925233) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID170925233
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(=O)N1CCC([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCC[C@H]32)CC1
InChIInChI=1S/C26H33N3O4S/c1-16-4-5-20(14-17(16)2)28-34(31,32)21-6-7-24-23(15-21)26-22(10-13-33-26)25(27-24)19-8-11-29(12-9-19)18(3)30/h4-7,14-15,19,22,25-28H,8-13H2,1-3H3/t22-,25-,26?/m0/s1
InChIKeyCGUGNKFNLQTMDQ-UQVBRKOYSA-N
XLogP4.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is CC(=O)N1CCC([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C)c(C)c4)cc3C3OCC[C@H]32)CC1.
What is the InChIKey of (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is CGUGNKFNLQTMDQ-UQVBRKOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-16-4-5-20(14-17(16)2)28-34(31,32)21-6-7-24-23(15-21)26-22(10-13-33-26)25(27-24)19-8-11-29(12-9-19)18(3)30/h4-7,14-15,19,22,25-28H,8-13H2,1-3H3/t22-,25-,26?/m0/s1.
What are the key properties of (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 483.63 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 170925233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).