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

C32H30N2O5S — CID 67809390

IUPAC4-cyano-N-[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)c2ccc(C#N)cc2)c(=O)o1
InChIInChI=1S/C32H30N2O5S/c1-2-23(17-21-9-5-3-6-10-21)29-19-28(35)31(32(36)39-29)30(24-11-7-4-8-12-24)26-18-27(26)34-40(37,38)25-15-13-22(20-33)14-16-25/h3-16,19,23,26-27,30,34-35H,2,17-18H2,1H3
InChIKeyVOUAIEJRPINBIJ-UHFFFAOYSA-N
MW554.67 g/mol
LogP5.45
Rot. Bonds10

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

4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (PubChem CID 67809390) has the molecular formula C32H30N2O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
PubChem CID67809390
Molecular FormulaC32H30N2O5S
Molecular Weight554.67 g/mol
Exact Mass554.19
IUPAC Name4-cyano-N-[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)c2ccc(C#N)cc2)c(=O)o1
InChIInChI=1S/C32H30N2O5S/c1-2-23(17-21-9-5-3-6-10-21)29-19-28(35)31(32(36)39-29)30(24-11-7-4-8-12-24)26-18-27(26)34-40(37,38)25-15-13-22(20-33)14-16-25/h3-16,19,23,26-27,30,34-35H,2,17-18H2,1H3
InChIKeyVOUAIEJRPINBIJ-UHFFFAOYSA-N
XLogP5.45
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (CID 67809390) is 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-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)c2ccc(C#N)cc2)c(=O)o1.
What is the InChIKey of 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The InChIKey is VOUAIEJRPINBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5S/c1-2-23(17-21-9-5-3-6-10-21)29-19-28(35)31(32(36)39-29)30(24-11-7-4-8-12-24)26-18-27(26)34-40(37,38)25-15-13-22(20-33)14-16-25/h3-16,19,23,26-27,30,34-35H,2,17-18H2,1H3.
What are the key properties of 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 67809390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).