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

C34H36N2O5S — CID 67676318

IUPAC3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2ccccc2-c2cc3ccccc3nc2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C34H36N2O5S/c1-3-19-34(20-18-23-12-6-5-7-13-23)22-30(37)31(33(38)41-34)25(4-2)26-15-9-10-16-27(26)28-21-24-14-8-11-17-29(24)36-32(28)42(35,39)40/h5-17,21,25,37H,3-4,18-20,22H2,1-2H3,(H2,35,39,40)
InChIKeyWBUSRTMVLRRJQJ-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.97
Rot. Bonds10

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

3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide (PubChem CID 67676318) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide.

Molecular Properties

Compound Name3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
PubChem CID67676318
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC Name3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2ccccc2-c2cc3ccccc3nc2S(N)(=O)=O)C(=O)O1
InChIInChI=1S/C34H36N2O5S/c1-3-19-34(20-18-23-12-6-5-7-13-23)22-30(37)31(33(38)41-34)25(4-2)26-15-9-10-16-27(26)28-21-24-14-8-11-17-29(24)36-32(28)42(35,39)40/h5-17,21,25,37H,3-4,18-20,22H2,1-2H3,(H2,35,39,40)
InChIKeyWBUSRTMVLRRJQJ-UHFFFAOYSA-N
XLogP6.97
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The IUPAC name of 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide (CID 67676318) is 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide.
What is the SMILES notation for 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The canonical SMILES for 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2ccccc2-c2cc3ccccc3nc2S(N)(=O)=O)C(=O)O1.
What is the InChIKey of 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
The InChIKey is WBUSRTMVLRRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-3-19-34(20-18-23-12-6-5-7-13-23)22-30(37)31(33(38)41-34)25(4-2)26-15-9-10-16-27(26)28-21-24-14-8-11-17-29(24)36-32(28)42(35,39)40/h5-17,21,25,37H,3-4,18-20,22H2,1-2H3,(H2,35,39,40).
What are the key properties of 3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide?
3-[2-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide has a molecular weight of 584.74 g/mol, XLogP of 6.97, 10 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-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-2-sulfonamide is sourced from PubChem (CID 67676318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).