3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17FN4O4S2 — CID 20921615

IUPAC3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H17FN4O4S2/c1-23(11-12-6-8-15(27-2)9-7-12)29(25,26)18-22-21-17(28-18)20-16(24)13-4-3-5-14(19)10-13/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyNYFTWOGVSSOLQI-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.76
Rot. Bonds7

About 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20921615) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID20921615
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Name3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C18H17FN4O4S2/c1-23(11-12-6-8-15(27-2)9-7-12)29(25,26)18-22-21-17(28-18)20-16(24)13-4-3-5-14(19)10-13/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyNYFTWOGVSSOLQI-UHFFFAOYSA-N
XLogP2.76
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 71765042
N-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 7708595
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methoxybenzamide
CID 16017324
3-Methoxy-N-[5-(pyrrolidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017333
4-methoxy-N-(5-{[4-(4-methylphenyl)piperazin-1-yl]sulfonyl}-1,3,4-thiadiazol-2-yl)benzamide
CID 16017371
N-{5-[Ethyl(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylbenzamide
CID 16017502
2-Fluoro-N-{5-[(4-methoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}benzamide
CID 16017531
2-Methoxy-N-[5-(piperidine-1-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017555
3,4-dimethoxy-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017563
N-[5-(Azepane-1-sulfonyl)-1,3,4-thiadiazol-2-YL]-2-methoxybenzamide
CID 16017582
N-(5-{[(Furan-2-YL)methyl](methyl)sulfamoyl}-1,3,4-thiadiazol-2-YL)-4-(2-methylpropoxy)benzamide
CID 16017602
4-Methoxy-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017613

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 20921615) is 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3cccc(F)c3)s2)cc1.
What is the InChIKey of 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NYFTWOGVSSOLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c1-23(11-12-6-8-15(27-2)9-7-12)29(25,26)18-22-21-17(28-18)20-16(24)13-4-3-5-14(19)10-13/h3-10H,11H2,1-2H3,(H,20,21,24).
What are the key properties of 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20921615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).