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

C31H31NO5S — CID 67810536

IUPACN-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccccc2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(33)30(31(34)37-28)29(23-14-8-4-9-15-23)25-19-26(25)32-38(35,36)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,32-33H,2,18-19H2,1H3
InChIKeyBQGYJUWFVFVTGX-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.58
Rot. Bonds10

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

N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (PubChem CID 67810536) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
PubChem CID67810536
Molecular FormulaC31H31NO5S
Molecular Weight529.66 g/mol
Exact Mass529.19
IUPAC NameN-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccccc2)c(=O)o1
InChIInChI=1S/C31H31NO5S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(33)30(31(34)37-28)29(23-14-8-4-9-15-23)25-19-26(25)32-38(35,36)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,32-33H,2,18-19H2,1H3
InChIKeyBQGYJUWFVFVTGX-UHFFFAOYSA-N
XLogP5.58
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (CID 67810536) is N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2ccccc2)c(=O)o1.
What is the InChIKey of N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The InChIKey is BQGYJUWFVFVTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(33)30(31(34)37-28)29(23-14-8-4-9-15-23)25-19-26(25)32-38(35,36)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,32-33H,2,18-19H2,1H3.
What are the key properties of N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide has a molecular weight of 529.66 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 67810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).