3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide

C39H38N2O5S — CID 67674711

IUPAC3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccccc1-c1cc2ccccc2nc1S(N)(=O)=O
InChIInChI=1S/C39H38N2O5S/c1-2-30(31-18-10-11-19-32(31)33-25-29-17-9-12-20-34(29)41-37(33)47(40,44)45)36-35(42)26-39(46-38(36)43,23-21-27-13-5-3-6-14-27)24-22-28-15-7-4-8-16-28/h3-20,25,30,42H,2,21-24,26H2,1H3,(H2,40,44,45)
InChIKeyWMTNUOGINGUOEJ-UHFFFAOYSA-N
MW646.81 g/mol
LogP7.81
Rot. Bonds11

About 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide

3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide (PubChem CID 67674711) has the molecular formula C39H38N2O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide.

Molecular Properties

Compound Name3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
PubChem CID67674711
Molecular FormulaC39H38N2O5S
Molecular Weight646.81 g/mol
Exact Mass646.25
IUPAC Name3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccccc1-c1cc2ccccc2nc1S(N)(=O)=O
InChIInChI=1S/C39H38N2O5S/c1-2-30(31-18-10-11-19-32(31)33-25-29-17-9-12-20-34(29)41-37(33)47(40,44)45)36-35(42)26-39(46-38(36)43,23-21-27-13-5-3-6-14-27)24-22-28-15-7-4-8-16-28/h3-20,25,30,42H,2,21-24,26H2,1H3,(H2,40,44,45)
InChIKeyWMTNUOGINGUOEJ-UHFFFAOYSA-N
XLogP7.81
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-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 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The IUPAC name of 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide (CID 67674711) is 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide.
What is the SMILES notation for 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The canonical SMILES for 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide is CCC(C1=C(O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1ccccc1-c1cc2ccccc2nc1S(N)(=O)=O.
What is the InChIKey of 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The InChIKey is WMTNUOGINGUOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O5S/c1-2-30(31-18-10-11-19-32(31)33-25-29-17-9-12-20-34(29)41-37(33)47(40,44)45)36-35(42)26-39(46-38(36)43,23-21-27-13-5-3-6-14-27)24-22-28-15-7-4-8-16-28/h3-20,25,30,42H,2,21-24,26H2,1H3,(H2,40,44,45).
What are the key properties of 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide has a molecular weight of 646.81 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide is sourced from PubChem (CID 67674711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).