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

C26H31N3O5S — CID 67697160

IUPAC5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C26H31N3O5S/c1-3-13-26(14-4-2)16-23(30)22(25(31)34-26)10-6-8-19-7-5-9-21(15-19)29-35(32,33)24-12-11-20(17-27)18-28-24/h5,7,9,11-12,15,18,29-30H,3-4,6,8,10,13-14,16H2,1-2H3
InChIKeyAZFVBFQVDPQMGA-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.17
Rot. Bonds11

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

5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 67697160) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
PubChem CID67697160
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1
InChIInChI=1S/C26H31N3O5S/c1-3-13-26(14-4-2)16-23(30)22(25(31)34-26)10-6-8-19-7-5-9-21(15-19)29-35(32,33)24-12-11-20(17-27)18-28-24/h5,7,9,11-12,15,18,29-30H,3-4,6,8,10,13-14,16H2,1-2H3
InChIKeyAZFVBFQVDPQMGA-UHFFFAOYSA-N
XLogP5.17
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.17
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-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide (CID 67697160) is 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCC)CC(O)=C(CCCc2cccc(NS(=O)(=O)c3ccc(C#N)cn3)c2)C(=O)O1.
What is the InChIKey of 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is AZFVBFQVDPQMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-3-13-26(14-4-2)16-23(30)22(25(31)34-26)10-6-8-19-7-5-9-21(15-19)29-35(32,33)24-12-11-20(17-27)18-28-24/h5,7,9,11-12,15,18,29-30H,3-4,6,8,10,13-14,16H2,1-2H3.
What are the key properties of 5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide?
5-cyano-N-[3-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 497.62 g/mol, XLogP of 5.17, 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-[3-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 67697160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).