(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

C28H32N2O4S — CID 156650697

IUPAC(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(C)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4cccc(C(C)O)c4)cc3C3OCC[C@@H]23)cc1
InChIInChI=1S/C28H32N2O4S/c1-17(2)19-7-9-20(10-8-19)27-24-13-14-34-28(24)25-16-23(11-12-26(25)29-27)35(32,33)30-22-6-4-5-21(15-22)18(3)31/h4-12,15-18,24,27-31H,13-14H2,1-3H3/t18?,24-,27?,28?/m0/s1
InChIKeyOAGCBXJCAUDMMQ-VSTZCXINSA-N
MW492.64 g/mol
LogP5.91
Rot. Bonds6

About (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 156650697) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID156650697
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESCC(C)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4cccc(C(C)O)c4)cc3C3OCC[C@@H]23)cc1
InChIInChI=1S/C28H32N2O4S/c1-17(2)19-7-9-20(10-8-19)27-24-13-14-34-28(24)25-16-23(11-12-26(25)29-27)35(32,33)30-22-6-4-5-21(15-22)18(3)31/h4-12,15-18,24,27-31H,13-14H2,1-3H3/t18?,24-,27?,28?/m0/s1
InChIKeyOAGCBXJCAUDMMQ-VSTZCXINSA-N
XLogP5.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-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)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is CC(C)c1ccc(C2Nc3ccc(S(=O)(=O)Nc4cccc(C(C)O)c4)cc3C3OCC[C@@H]23)cc1.
What is the InChIKey of (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is OAGCBXJCAUDMMQ-VSTZCXINSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-17(2)19-7-9-20(10-8-19)27-24-13-14-34-28(24)25-16-23(11-12-26(25)29-27)35(32,33)30-22-6-4-5-21(15-22)18(3)31/h4-12,15-18,24,27-31H,13-14H2,1-3H3/t18?,24-,27?,28?/m0/s1.
What are the key properties of (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 492.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[3-(1-hydroxyethyl)phenyl]-4-(4-propan-2-ylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 156650697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).