3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H18N4O4S2 — CID 100704967

IUPAC3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIInChI=1S/C19H18N4O4S2/c1-3-10-27-16-9-5-8-15(12-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-7-4-6-13(2)11-14/h3-9,11-12,23H,1,10H2,2H3,(H,20,21,24)
InChIKeyUOJJWTQWUBHJRK-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.46
Rot. Bonds8

About 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100704967) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100704967
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Name3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIInChI=1S/C19H18N4O4S2/c1-3-10-27-16-9-5-8-15(12-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-7-4-6-13(2)11-14/h3-9,11-12,23H,1,10H2,2H3,(H,20,21,24)
InChIKeyUOJJWTQWUBHJRK-UHFFFAOYSA-N
XLogP3.46
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100711680
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100562606
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
CID 133262073
3-ethoxy-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086754
N-[5-[(2-methoxy-5-nitrophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100678105
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
4-(methanesulfonamido)-N-(3-prop-2-enoxyphenyl)benzamide
CID 6459135

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100704967) is 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1.
What is the InChIKey of 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UOJJWTQWUBHJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-3-10-27-16-9-5-8-15(12-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-7-4-6-13(2)11-14/h3-9,11-12,23H,1,10H2,2H3,(H,20,21,24).
What are the key properties of 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100704967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).