3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

C31H31NO5S — CID 54711510

IUPAC3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(CS(=O)(=O)c3ccccn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-23(17-21-9-4-3-5-10-21)27-19-26(33)30(31(34)37-27)29(24-14-15-24)25-12-8-11-22(18-25)20-38(35,36)28-13-6-7-16-32-28/h3-13,16,18-19,23-24,29,33H,2,14-15,17,20H2,1H3
InChIKeyFGYKZDNDRRRWFL-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.99
Rot. Bonds10

About 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (PubChem CID 54711510) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
PubChem CID54711510
Molecular FormulaC31H31NO5S
Molecular Weight529.66 g/mol
Exact Mass529.19
IUPAC Name3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(CS(=O)(=O)c3ccccn3)c2)C2CC2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-23(17-21-9-4-3-5-10-21)27-19-26(33)30(31(34)37-27)29(24-14-15-24)25-12-8-11-22(18-25)20-38(35,36)28-13-6-7-16-32-28/h3-13,16,18-19,23-24,29,33H,2,14-15,17,20H2,1H3
InChIKeyFGYKZDNDRRRWFL-UHFFFAOYSA-N
XLogP5.99
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The IUPAC name of 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (CID 54711510) is 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The canonical SMILES for 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(CS(=O)(=O)c3ccccn3)c2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The InChIKey is FGYKZDNDRRRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5S/c1-2-23(17-21-9-4-3-5-10-21)27-19-26(33)30(31(34)37-27)29(24-14-15-24)25-12-8-11-22(18-25)20-38(35,36)28-13-6-7-16-32-28/h3-13,16,18-19,23-24,29,33H,2,14-15,17,20H2,1H3.
What are the key properties of 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one has a molecular weight of 529.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(pyridin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is sourced from PubChem (CID 54711510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).