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

C28H37NO5S — CID 54688064

IUPACN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)C(=O)O1
InChIInChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,29-30H,4-6,15-18,20H2,1-3H3
InChIKeyQLDPTMBUDFGLEQ-UHFFFAOYSA-N
MW499.67 g/mol
LogP6.26
Rot. Bonds12

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide (PubChem CID 54688064) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide
PubChem CID54688064
Molecular FormulaC28H37NO5S
Molecular Weight499.67 g/mol
Exact Mass499.24
IUPAC NameN-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)C(=O)O1
InChIInChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,29-30H,4-6,15-18,20H2,1-3H3
InChIKeyQLDPTMBUDFGLEQ-UHFFFAOYSA-N
XLogP6.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide (CID 54688064) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)C(=O)O1.
What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide?
The InChIKey is QLDPTMBUDFGLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-4-16-28(17-15-21-11-8-7-9-12-21)20-25(30)26(27(31)34-28)24(6-3)22-13-10-14-23(19-22)29-35(32,33)18-5-2/h7-14,19,24,29-30H,4-6,15-18,20H2,1-3H3.
What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide?
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide has a molecular weight of 499.67 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 54688064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).