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

C31H33N3O5S — CID 54688902

IUPAC5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,34-35H,3-4,15-17,19H2,1-2H3
InChIKeyWSBWKGLVMNROFG-UHFFFAOYSA-N
MW559.69 g/mol
LogP6.18
Rot. Bonds11

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

5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 54688902) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
PubChem CID54688902
Molecular FormulaC31H33N3O5S
Molecular Weight559.69 g/mol
Exact Mass559.21
IUPAC Name5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,34-35H,3-4,15-17,19H2,1-2H3
InChIKeyWSBWKGLVMNROFG-UHFFFAOYSA-N
XLogP6.18
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (CID 54688902) is 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1.
What is the InChIKey of 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is WSBWKGLVMNROFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,34-35H,3-4,15-17,19H2,1-2H3.
What are the key properties of 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide?
5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 559.69 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 54688902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).