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

C35H39NO5S — CID 67811585

IUPAC4-tert-butyl-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(C)(C)C)cc2)c(=O)o1
InChIInChI=1S/C35H39NO5S/c1-5-24(20-23-12-8-6-9-13-23)31-22-30(37)33(34(38)41-31)32(25-14-10-7-11-15-25)28-21-29(28)36-42(39,40)27-18-16-26(17-19-27)35(2,3)4/h6-19,22,24,28-29,32,36-37H,5,20-21H2,1-4H3
InChIKeyPVSJTZSBSODYOG-UHFFFAOYSA-N
MW585.77 g/mol
LogP6.88
Rot. Bonds10

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

4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (PubChem CID 67811585) has the molecular formula C35H39NO5S and a molecular weight of 585.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
PubChem CID67811585
Molecular FormulaC35H39NO5S
Molecular Weight585.77 g/mol
Exact Mass585.25
IUPAC Name4-tert-butyl-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(C)(C)C)cc2)c(=O)o1
InChIInChI=1S/C35H39NO5S/c1-5-24(20-23-12-8-6-9-13-23)31-22-30(37)33(34(38)41-31)32(25-14-10-7-11-15-25)28-21-29(28)36-42(39,40)27-18-16-26(17-19-27)35(2,3)4/h6-19,22,24,28-29,32,36-37H,5,20-21H2,1-4H3
InChIKeyPVSJTZSBSODYOG-UHFFFAOYSA-N
XLogP6.88
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (CID 67811585) is 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-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(C)(C)C)cc2)c(=O)o1.
What is the InChIKey of 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The InChIKey is PVSJTZSBSODYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5S/c1-5-24(20-23-12-8-6-9-13-23)31-22-30(37)33(34(38)41-31)32(25-14-10-7-11-15-25)28-21-29(28)36-42(39,40)27-18-16-26(17-19-27)35(2,3)4/h6-19,22,24,28-29,32,36-37H,5,20-21H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide has a molecular weight of 585.77 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 67811585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).