4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C19H18FN5O4S3 — CID 4618563

IUPAC4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN5O4S3/c1-25(2)32(28,29)15-9-3-12(4-10-15)17(27)22-18-23-24-19(31-18)30-11-16(26)21-14-7-5-13(20)6-8-14/h3-10H,11H2,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyJZPXOUPQKAUQHE-UHFFFAOYSA-N
MW495.58 g/mol
LogP2.91
Rot. Bonds8

About 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4618563) has the molecular formula C19H18FN5O4S3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4618563
Molecular FormulaC19H18FN5O4S3
Molecular Weight495.58 g/mol
Exact Mass495.05
IUPAC Name4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H18FN5O4S3/c1-25(2)32(28,29)15-9-3-12(4-10-15)17(27)22-18-23-24-19(31-18)30-11-16(26)21-14-7-5-13(20)6-8-14/h3-10H,11H2,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyJZPXOUPQKAUQHE-UHFFFAOYSA-N
XLogP2.91
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-(dipropylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23964474
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 40833626
N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 44956938
4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956569
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16538794
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
4-tert-butyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3381054
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 44956758

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4618563) is 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JZPXOUPQKAUQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O4S3/c1-25(2)32(28,29)15-9-3-12(4-10-15)17(27)22-18-23-24-19(31-18)30-11-16(26)21-14-7-5-13(20)6-8-14/h3-10H,11H2,1-2H3,(H,21,26)(H,22,23,27).
What are the key properties of 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4618563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).