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

C29H35N3O5S — CID 67675790

IUPAC5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2c(S(N)(=O)=O)nc(-c3ccccc3)n2C)C(=O)O1
InChIInChI=1S/C29H35N3O5S/c1-4-17-29(18-16-20-12-8-6-9-13-20)19-23(33)24(28(34)37-29)22(5-2)25-27(38(30,35)36)31-26(32(25)3)21-14-10-7-11-15-21/h6-15,22,33H,4-5,16-19H2,1-3H3,(H2,30,35,36)
InChIKeyHQGBEHOHGCXSEU-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.16
Rot. Bonds10

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

5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide (PubChem CID 67675790) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide.

Molecular Properties

Compound Name5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide
PubChem CID67675790
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2c(S(N)(=O)=O)nc(-c3ccccc3)n2C)C(=O)O1
InChIInChI=1S/C29H35N3O5S/c1-4-17-29(18-16-20-12-8-6-9-13-20)19-23(33)24(28(34)37-29)22(5-2)25-27(38(30,35)36)31-26(32(25)3)21-14-10-7-11-15-21/h6-15,22,33H,4-5,16-19H2,1-3H3,(H2,30,35,36)
InChIKeyHQGBEHOHGCXSEU-UHFFFAOYSA-N
XLogP5.16
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide?
The IUPAC name of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide (CID 67675790) is 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide.
What is the SMILES notation for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide?
The canonical SMILES for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2c(S(N)(=O)=O)nc(-c3ccccc3)n2C)C(=O)O1.
What is the InChIKey of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide?
The InChIKey is HQGBEHOHGCXSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-17-29(18-16-20-12-8-6-9-13-20)19-23(33)24(28(34)37-29)22(5-2)25-27(38(30,35)36)31-26(32(25)3)21-14-10-7-11-15-21/h6-15,22,33H,4-5,16-19H2,1-3H3,(H2,30,35,36).
What are the key properties of 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide?
5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide has a molecular weight of 537.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-1-methyl-2-phenylimidazole-4-sulfonamide is sourced from PubChem (CID 67675790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).