2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H19FN4O4S3 — CID 100695910

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN4O4S3/c1-3-28-15-8-10-16(11-9-15)31(26,27)24(14-6-4-13(20)5-7-14)12-17(25)21-18-22-23-19(29-2)30-18/h4-11H,3,12H2,1-2H3,(H,21,22,25)
InChIKeyNCZQPPHPDFDKMU-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.63
Rot. Bonds9

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100695910) has the molecular formula C19H19FN4O4S3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100695910
Molecular FormulaC19H19FN4O4S3
Molecular Weight482.58 g/mol
Exact Mass482.06
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FN4O4S3/c1-3-28-15-8-10-16(11-9-15)31(26,27)24(14-6-4-13(20)5-7-14)12-17(25)21-18-22-23-19(29-2)30-18/h4-11H,3,12H2,1-2H3,(H,21,22,25)
InChIKeyNCZQPPHPDFDKMU-UHFFFAOYSA-N
XLogP3.63
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100712995
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695995
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100529906
N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482
N-(4-chlorophenyl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126385893
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100559440
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100758095
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 3563496
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4551871
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-phenoxyphenyl)acetamide
CID 126386472
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100695910) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NCZQPPHPDFDKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S3/c1-3-28-15-8-10-16(11-9-15)31(26,27)24(14-6-4-13(20)5-7-14)12-17(25)21-18-22-23-19(29-2)30-18/h4-11H,3,12H2,1-2H3,(H,21,22,25).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 482.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100695910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).