2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H19BrN4O4S3 — CID 100673560

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C19H19BrN4O4S3/c1-12-4-6-13(7-5-12)24(11-17(25)21-18-22-23-19(29-3)30-18)31(26,27)14-8-9-16(28-2)15(20)10-14/h4-10H,11H2,1-3H3,(H,21,22,25)
InChIKeyZNOQZPPLBOCOMP-UHFFFAOYSA-N
MW543.49 g/mol
LogP4.17
Rot. Bonds8

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100673560) has the molecular formula C19H19BrN4O4S3 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100673560
Molecular FormulaC19H19BrN4O4S3
Molecular Weight543.49 g/mol
Exact Mass541.98
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C19H19BrN4O4S3/c1-12-4-6-13(7-5-12)24(11-17(25)21-18-22-23-19(29-3)30-18)31(26,27)14-8-9-16(28-2)15(20)10-14/h4-10H,11H2,1-3H3,(H,21,22,25)
InChIKeyZNOQZPPLBOCOMP-UHFFFAOYSA-N
XLogP4.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.17
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-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 1343096
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46763712
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881792
ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695910
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
methyl 2-[[5-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100585196
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100673560) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZNOQZPPLBOCOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S3/c1-12-4-6-13(7-5-12)24(11-17(25)21-18-22-23-19(29-3)30-18)31(26,27)14-8-9-16(28-2)15(20)10-14/h4-10H,11H2,1-3H3,(H,21,22,25).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 543.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100673560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).