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

C32H32N2O6S — CID 67809602

IUPAC1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NC(=O)NS(=O)(=O)c2ccccc2)c(=O)o1
InChIInChI=1S/C32H32N2O6S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(35)30(31(36)40-28)29(23-14-8-4-9-15-23)25-19-26(25)33-32(37)34-41(38,39)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,35H,2,18-19H2,1H3,(H2,33,34,37)
InChIKeyQTRSABXZBZJELB-UHFFFAOYSA-N
MW572.68 g/mol
LogP5.29
Rot. Bonds10

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

1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea (PubChem CID 67809602) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
PubChem CID67809602
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC Name1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NC(=O)NS(=O)(=O)c2ccccc2)c(=O)o1
InChIInChI=1S/C32H32N2O6S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(35)30(31(36)40-28)29(23-14-8-4-9-15-23)25-19-26(25)33-32(37)34-41(38,39)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,35H,2,18-19H2,1H3,(H2,33,34,37)
InChIKeyQTRSABXZBZJELB-UHFFFAOYSA-N
XLogP5.29
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea with MolForge

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Related Compounds

4-cyano-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67809390
N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67810536
4-tert-butyl-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67811585
4-[[2-[[4-Hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]sulfamoyl]benzamide
CID 67811771

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea (CID 67809602) is 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NC(=O)NS(=O)(=O)c2ccccc2)c(=O)o1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea?
The InChIKey is QTRSABXZBZJELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6S/c1-2-22(18-21-12-6-3-7-13-21)28-20-27(35)30(31(36)40-28)29(23-14-8-4-9-15-23)25-19-26(25)33-32(37)34-41(38,39)24-16-10-5-11-17-24/h3-17,20,22,25-26,29,35H,2,18-19H2,1H3,(H2,33,34,37).
What are the key properties of 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea?
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea has a molecular weight of 572.68 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea is sourced from PubChem (CID 67809602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).