4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

C26H23NO5S — CID 161045867

IUPAC4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3-c3ccoc3)c(CO)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H23NO5S/c1-17-12-18(6-9-26(17)33(27,30)31)13-25(29)19-7-8-23(21(14-19)15-28)24-5-3-2-4-22(24)20-10-11-32-16-20/h2-12,14,16,28H,13,15H2,1H3,(H2,27,30,31)
InChIKeyUBMMAKPNCOZVJO-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.49
Rot. Bonds7

About 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide

4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (PubChem CID 161045867) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
PubChem CID161045867
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide
SMILESCc1cc(CC(=O)c2ccc(-c3ccccc3-c3ccoc3)c(CO)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C26H23NO5S/c1-17-12-18(6-9-26(17)33(27,30)31)13-25(29)19-7-8-23(21(14-19)15-28)24-5-3-2-4-22(24)20-10-11-32-16-20/h2-12,14,16,28H,13,15H2,1H3,(H2,27,30,31)
InChIKeyUBMMAKPNCOZVJO-UHFFFAOYSA-N
XLogP4.49
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide (CID 161045867) is 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is Cc1cc(CC(=O)c2ccc(-c3ccccc3-c3ccoc3)c(CO)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
The InChIKey is UBMMAKPNCOZVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-17-12-18(6-9-26(17)33(27,30)31)13-25(29)19-7-8-23(21(14-19)15-28)24-5-3-2-4-22(24)20-10-11-32-16-20/h2-12,14,16,28H,13,15H2,1H3,(H2,27,30,31).
What are the key properties of 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide?
4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide has a molecular weight of 461.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(furan-3-yl)phenyl]-3-(hydroxymethyl)phenyl]-2-oxoethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 161045867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).