3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide

C19H20N4O6S — CID 23093083

IUPAC3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cn[nH]n2)c1
InChIInChI=1S/C19H20N4O6S/c1-12(11-24)28-15-7-13(19(25)21-18-10-20-23-22-18)8-16(9-15)29-14-3-5-17(6-4-14)30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyDSQMJUSCGIXKNM-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.01
Rot. Bonds8

About 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide

3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide (PubChem CID 23093083) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
PubChem CID23093083
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
SMILESCC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cn[nH]n2)c1
InChIInChI=1S/C19H20N4O6S/c1-12(11-24)28-15-7-13(19(25)21-18-10-20-23-22-18)8-16(9-15)29-14-3-5-17(6-4-14)30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyDSQMJUSCGIXKNM-UHFFFAOYSA-N
XLogP2.01
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
CID 70858283
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-propan-2-ylpyrazol-3-yl)benzamide
CID 11525987
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
CID 88594262
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide?
The IUPAC name of 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide (CID 23093083) is 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide.
What is the SMILES notation for 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide?
The canonical SMILES for 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide is CC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2cn[nH]n2)c1.
What is the InChIKey of 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide?
The InChIKey is DSQMJUSCGIXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-12(11-24)28-15-7-13(19(25)21-18-10-20-23-22-18)8-16(9-15)29-14-3-5-17(6-4-14)30(2,26)27/h3-10,12,24H,11H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide?
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide has a molecular weight of 432.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 23093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).