2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C21H24N4O4S3 — CID 100695995

IUPAC2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O4S3/c1-4-29-17-10-12-18(13-11-17)32(27,28)25(16-8-6-5-7-9-16)14-19(26)22-20-23-24-21(31-20)30-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,26)
InChIKeyZVYYCFHZNALNJL-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.27
Rot. Bonds10

About 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100695995) has the molecular formula C21H24N4O4S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100695995
Molecular FormulaC21H24N4O4S3
Molecular Weight492.65 g/mol
Exact Mass492.10
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1
InChIInChI=1S/C21H24N4O4S3/c1-4-29-17-10-12-18(13-11-17)32(27,28)25(16-8-6-5-7-9-16)14-19(26)22-20-23-24-21(31-20)30-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,26)
InChIKeyZVYYCFHZNALNJL-UHFFFAOYSA-N
XLogP4.27
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.27
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-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695910
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100523622
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100559440
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100731691
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1316008
methyl 2-[[5-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100522405
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100712995
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100529906
methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100585196
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 1318540
2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 798122
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897149

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100695995) is 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZVYYCFHZNALNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S3/c1-4-29-17-10-12-18(13-11-17)32(27,28)25(16-8-6-5-7-9-16)14-19(26)22-20-23-24-21(31-20)30-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,22,23,26).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 492.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100695995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).