2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide

C20H22N2O5S — CID 67594923

IUPAC2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide
SMILESCC(C)(O)COCc1onc(-c2ccccc2)c1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-20(2,23)13-26-12-16-18(15-10-6-7-11-17(15)28(21,24)25)19(22-27-16)14-8-4-3-5-9-14/h3-11,23H,12-13H2,1-2H3,(H2,21,24,25)
InChIKeySZVZEOXWYYKPAZ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.94
Rot. Bonds7

About 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide

2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide (PubChem CID 67594923) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide
PubChem CID67594923
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide
SMILESCC(C)(O)COCc1onc(-c2ccccc2)c1-c1ccccc1S(N)(=O)=O
InChIInChI=1S/C20H22N2O5S/c1-20(2,23)13-26-12-16-18(15-10-6-7-11-17(15)28(21,24)25)19(22-27-16)14-8-4-3-5-9-14/h3-11,23H,12-13H2,1-2H3,(H2,21,24,25)
InChIKeySZVZEOXWYYKPAZ-UHFFFAOYSA-N
XLogP2.94
TPSA115.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide (CID 67594923) is 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide is CC(C)(O)COCc1onc(-c2ccccc2)c1-c1ccccc1S(N)(=O)=O.
What is the InChIKey of 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide?
The InChIKey is SZVZEOXWYYKPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-20(2,23)13-26-12-16-18(15-10-6-7-11-17(15)28(21,24)25)19(22-27-16)14-8-4-3-5-9-14/h3-11,23H,12-13H2,1-2H3,(H2,21,24,25).
What are the key properties of 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide?
2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 67594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).