4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide

C32H32N2O6S — CID 67811771

IUPAC4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccc(C(N)=O)cc2)c(=O)o1
InChIInChI=1S/C32H32N2O6S/c1-2-21(17-20-9-5-3-6-10-20)28-19-27(35)30(32(37)40-28)29(22-11-7-4-8-12-22)25-18-26(25)34-41(38,39)24-15-13-23(14-16-24)31(33)36/h3-16,19,21,25-26,29,34-35H,2,17-18H2,1H3,(H2,33,36)
InChIKeyRGSPTLJDYCJWDQ-UHFFFAOYSA-N
MW572.68 g/mol
LogP4.68
Rot. Bonds11

About 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide

4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide (PubChem CID 67811771) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide
PubChem CID67811771
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC Name4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccc(C(N)=O)cc2)c(=O)o1
InChIInChI=1S/C32H32N2O6S/c1-2-21(17-20-9-5-3-6-10-20)28-19-27(35)30(32(37)40-28)29(22-11-7-4-8-12-22)25-18-26(25)34-41(38,39)24-15-13-23(14-16-24)31(33)36/h3-16,19,21,25-26,29,34-35H,2,17-18H2,1H3,(H2,33,36)
InChIKeyRGSPTLJDYCJWDQ-UHFFFAOYSA-N
XLogP4.68
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide?
The IUPAC name of 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide (CID 67811771) is 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide.
What is the SMILES notation for 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide?
The canonical SMILES for 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccc(C(N)=O)cc2)c(=O)o1.
What is the InChIKey of 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide?
The InChIKey is RGSPTLJDYCJWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-2-21(17-20-9-5-3-6-10-20)28-19-27(35)30(32(37)40-28)29(22-11-7-4-8-12-22)25-18-26(25)34-41(38,39)24-15-13-23(14-16-24)31(33)36/h3-16,19,21,25-26,29,34-35H,2,17-18H2,1H3,(H2,33,36).
What are the key properties of 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide?
4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide has a molecular weight of 572.68 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide is sourced from PubChem (CID 67811771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).