N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide

C34H36N2O5S — CID 67696762

IUPACN-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1
InChIInChI=1S/C34H36N2O5S/c1-2-20-34(21-19-25-10-4-3-5-11-25)24-30(37)29(33(38)41-34)17-7-13-26-12-6-16-28(23-26)36-42(39,40)31-18-8-14-27-15-9-22-35-32(27)31/h3-6,8-12,14-16,18,22-23,36-37H,2,7,13,17,19-21,24H2,1H3
InChIKeyUYYHLGMSFFWYOT-UHFFFAOYSA-N
MW584.74 g/mol
LogP7.29
Rot. Bonds12

About N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide

N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide (PubChem CID 67696762) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
PubChem CID67696762
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC NameN-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1
InChIInChI=1S/C34H36N2O5S/c1-2-20-34(21-19-25-10-4-3-5-11-25)24-30(37)29(33(38)41-34)17-7-13-26-12-6-16-28(23-26)36-42(39,40)31-18-8-14-27-15-9-22-35-32(27)31/h3-6,8-12,14-16,18,22-23,36-37H,2,7,13,17,19-21,24H2,1H3
InChIKeyUYYHLGMSFFWYOT-UHFFFAOYSA-N
XLogP7.29
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide (CID 67696762) is N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(=O)O1.
What is the InChIKey of N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is UYYHLGMSFFWYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-2-20-34(21-19-25-10-4-3-5-11-25)24-30(37)29(33(38)41-34)17-7-13-26-12-6-16-28(23-26)36-42(39,40)31-18-8-14-27-15-9-22-35-32(27)31/h3-6,8-12,14-16,18,22-23,36-37H,2,7,13,17,19-21,24H2,1H3.
What are the key properties of N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide?
N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 584.74 g/mol, XLogP of 7.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).