N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide

C22H24N2O6S — CID 163099149

IUPACN-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1OC(Cc2cc(-c3cccc(O)c3)on2)CCC1O)c1ccccc1
InChIInChI=1S/C22H24N2O6S/c25-17-6-4-5-15(11-17)21-13-16(24-30-21)12-18-9-10-20(26)22(29-18)14-23-31(27,28)19-7-2-1-3-8-19/h1-8,11,13,18,20,22-23,25-26H,9-10,12,14H2
InChIKeyYRFFQZOKRHBDIY-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.48
Rot. Bonds7

About N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide

N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide (PubChem CID 163099149) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide
PubChem CID163099149
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1OC(Cc2cc(-c3cccc(O)c3)on2)CCC1O)c1ccccc1
InChIInChI=1S/C22H24N2O6S/c25-17-6-4-5-15(11-17)21-13-16(24-30-21)12-18-9-10-20(26)22(29-18)14-23-31(27,28)19-7-2-1-3-8-19/h1-8,11,13,18,20,22-23,25-26H,9-10,12,14H2
InChIKeyYRFFQZOKRHBDIY-UHFFFAOYSA-N
XLogP2.48
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide (CID 163099149) is N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1OC(Cc2cc(-c3cccc(O)c3)on2)CCC1O)c1ccccc1.
What is the InChIKey of N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is YRFFQZOKRHBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c25-17-6-4-5-15(11-17)21-13-16(24-30-21)12-18-9-10-20(26)22(29-18)14-23-31(27,28)19-7-2-1-3-8-19/h1-8,11,13,18,20,22-23,25-26H,9-10,12,14H2.
What are the key properties of N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide?
N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-6-[[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 163099149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).