3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

C21H22N2O6S2 — CID 10004541

IUPAC3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14(7-9-24)28-17-11-15(20(25)23-21-22-8-10-30-21)12-18(13-17)29-16-3-5-19(6-4-16)31(2,26)27/h3-6,8,10-14,24H,7,9H2,1-2H3,(H,22,23,25)
InChIKeyCIEKVPSDCFZVBR-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.74
Rot. Bonds9

About 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide

3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 10004541) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID10004541
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C21H22N2O6S2/c1-14(7-9-24)28-17-11-15(20(25)23-21-22-8-10-30-21)12-18(13-17)29-16-3-5-19(6-4-16)31(2,26)27/h3-6,8,10-14,24H,7,9H2,1-2H3,(H,22,23,25)
InChIKeyCIEKVPSDCFZVBR-UHFFFAOYSA-N
XLogP3.74
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide (CID 10004541) is 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is CC(CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is CIEKVPSDCFZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-14(7-9-24)28-17-11-15(20(25)23-21-22-8-10-30-21)12-18(13-17)29-16-3-5-19(6-4-16)31(2,26)27/h3-6,8,10-14,24H,7,9H2,1-2H3,(H,22,23,25).
What are the key properties of 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide?
3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 10004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).