2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C15H19ClN4O3S3 — CID 100753810

IUPAC2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)s1
InChIInChI=1S/C15H19ClN4O3S3/c1-4-7-24-15-19-18-14(25-15)17-13(21)9-20(26(3,22)23)12-6-5-11(16)8-10(12)2/h5-6,8H,4,7,9H2,1-3H3,(H,17,18,21)
InChIKeyNDUHMRUJDSOSQB-UHFFFAOYSA-N
MW435.00 g/mol
LogP3.41
Rot. Bonds8

About 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100753810) has the molecular formula C15H19ClN4O3S3 and a molecular weight of 435.00 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100753810
Molecular FormulaC15H19ClN4O3S3
Molecular Weight435.00 g/mol
Exact Mass434.03
IUPAC Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)s1
InChIInChI=1S/C15H19ClN4O3S3/c1-4-7-24-15-19-18-14(25-15)17-13(21)9-20(26(3,22)23)12-6-5-11(16)8-10(12)2/h5-6,8H,4,7,9H2,1-3H3,(H,17,18,21)
InChIKeyNDUHMRUJDSOSQB-UHFFFAOYSA-N
XLogP3.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 53.41
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'}

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Related Compounds

2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100751769
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100582895
2-(4-chloro-2-fluorophenyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100627452
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100563373
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 1098011
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2281691
N-(4-bromo-3-methylphenyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 2280606
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133187524
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1315120
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 30168964

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100753810) is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)s1.
What is the InChIKey of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NDUHMRUJDSOSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3S3/c1-4-7-24-15-19-18-14(25-15)17-13(21)9-20(26(3,22)23)12-6-5-11(16)8-10(12)2/h5-6,8H,4,7,9H2,1-3H3,(H,17,18,21).
What are the key properties of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 435.00 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100753810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).