2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C16H20Cl2N4O3S3 — CID 133265087

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N4O3S3/c1-5-13(14(23)19-15-20-21-16(27-15)26-9(2)3)22(28(4,24)25)10-6-7-11(17)12(18)8-10/h6-9,13H,5H2,1-4H3,(H,19,20,23)
InChIKeyMIAYQJOBJXLCAK-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.53
Rot. Bonds8

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133265087) has the molecular formula C16H20Cl2N4O3S3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133265087
Molecular FormulaC16H20Cl2N4O3S3
Molecular Weight483.47 g/mol
Exact Mass482.01
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H20Cl2N4O3S3/c1-5-13(14(23)19-15-20-21-16(27-15)26-9(2)3)22(28(4,24)25)10-6-7-11(17)12(18)8-10/h6-9,13H,5H2,1-4H3,(H,19,20,23)
InChIKeyMIAYQJOBJXLCAK-UHFFFAOYSA-N
XLogP4.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.53
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-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide 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-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210018
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219250
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100563373
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133265087) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is MIAYQJOBJXLCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O3S3/c1-5-13(14(23)19-15-20-21-16(27-15)26-9(2)3)22(28(4,24)25)10-6-7-11(17)12(18)8-10/h6-9,13H,5H2,1-4H3,(H,19,20,23).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 483.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133265087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).