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

C17H14F2N4O3S2 — CID 20921588

IUPAC2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1
InChIInChI=1S/C17H14F2N4O3S2/c1-23(10-11-6-8-12(18)9-7-11)28(25,26)17-22-21-16(27-17)20-15(24)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,20,21,24)
InChIKeyNZNXXANJBLBZGI-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.89
Rot. Bonds6

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

2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20921588) has the molecular formula C17H14F2N4O3S2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID20921588
Molecular FormulaC17H14F2N4O3S2
Molecular Weight424.45 g/mol
Exact Mass424.05
IUPAC Name2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1
InChIInChI=1S/C17H14F2N4O3S2/c1-23(10-11-6-8-12(18)9-7-11)28(25,26)17-22-21-16(27-17)20-15(24)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,20,21,24)
InChIKeyNZNXXANJBLBZGI-UHFFFAOYSA-N
XLogP2.89
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921610
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 20921621
N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100525612
(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460579
4-chloro-N-[5-[(2-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100751659
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
N-benzyl-N,5-dimethyl-1,3,4-thiadiazole-2-sulfonamide
CID 102297761
4-fluoro-N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17012985
N-[5-[methyl(thiophen-2-ylmethyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110733668
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 20921588) is 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CN(Cc1ccc(F)cc1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1.
What is the InChIKey of 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is NZNXXANJBLBZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S2/c1-23(10-11-6-8-12(18)9-7-11)28(25,26)17-22-21-16(27-17)20-15(24)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,20,21,24).
What are the key properties of 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 424.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20921588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).