2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C15H15F3N4O3S3 — CID 100764146

IUPAC2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H15F3N4O3S3/c1-3-7-26-14-21-20-13(27-14)19-12(23)9-22(28(2,24)25)11-6-4-5-10(8-11)15(16,17)18/h3-6,8H,1,7,9H2,2H3,(H,19,20,23)
InChIKeyKCSMCZYTRMJNBQ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.24
Rot. Bonds8

About 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100764146) has the molecular formula C15H15F3N4O3S3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100764146
Molecular FormulaC15H15F3N4O3S3
Molecular Weight452.51 g/mol
Exact Mass452.03
IUPAC Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H15F3N4O3S3/c1-3-7-26-14-21-20-13(27-14)19-12(23)9-22(28(2,24)25)11-6-4-5-10(8-11)15(16,17)18/h3-6,8H,1,7,9H2,2H3,(H,19,20,23)
InChIKeyKCSMCZYTRMJNBQ-UHFFFAOYSA-N
XLogP3.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100674278
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1336235
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-naphthalen-1-ylacetamide
CID 30168878
N-(2,3-dimethylphenyl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1317874
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoic acid
CID 1265964
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100764146) is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1.
What is the InChIKey of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is KCSMCZYTRMJNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3S3/c1-3-7-26-14-21-20-13(27-14)19-12(23)9-22(28(2,24)25)11-6-4-5-10(8-11)15(16,17)18/h3-6,8H,1,7,9H2,2H3,(H,19,20,23).
What are the key properties of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100764146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).