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

C20H21FN4O3S3 — CID 100731691

IUPAC2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2F)cc1
InChIInChI=1S/C20H21FN4O3S3/c1-13(2)29-20-24-23-19(30-20)22-18(26)12-25(17-7-5-4-6-16(17)21)31(27,28)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,22,23,26)
InChIKeyLOBYVGRZFAPFAF-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.32
Rot. Bonds8

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

2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100731691) has the molecular formula C20H21FN4O3S3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100731691
Molecular FormulaC20H21FN4O3S3
Molecular Weight480.61 g/mol
Exact Mass480.08
IUPAC Name2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2F)cc1
InChIInChI=1S/C20H21FN4O3S3/c1-13(2)29-20-24-23-19(30-20)22-18(26)12-25(17-7-5-4-6-16(17)21)31(27,28)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,22,23,26)
InChIKeyLOBYVGRZFAPFAF-UHFFFAOYSA-N
XLogP4.32
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.32
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'}

Analyze 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695995
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100691544
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902503
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100523622
N-(2-fluorophenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 50890158
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30215942
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100668394
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894634
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 51345438
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100693016
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100546723

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100731691) is 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is LOBYVGRZFAPFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S3/c1-13(2)29-20-24-23-19(30-20)22-18(26)12-25(17-7-5-4-6-16(17)21)31(27,28)15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,22,23,26).
What are the key properties of 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 480.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100731691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).