N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide

C20H19F3N4O3S2 — CID 143197572

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide
SMILESCC(=S)N(C(=O)C(C)(C)Nc1cccc(S(N)(=O)=O)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O3S2/c1-12(31)27(15-8-7-13(11-24)17(10-15)20(21,22)23)18(28)19(2,3)26-14-5-4-6-16(9-14)32(25,29)30/h4-10,26H,1-3H3,(H2,25,29,30)
InChIKeyIQEXCYTVMCAUNB-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.80
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide (PubChem CID 143197572) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide
PubChem CID143197572
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide
SMILESCC(=S)N(C(=O)C(C)(C)Nc1cccc(S(N)(=O)=O)c1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O3S2/c1-12(31)27(15-8-7-13(11-24)17(10-15)20(21,22)23)18(28)19(2,3)26-14-5-4-6-16(9-14)32(25,29)30/h4-10,26H,1-3H3,(H2,25,29,30)
InChIKeyIQEXCYTVMCAUNB-UHFFFAOYSA-N
XLogP3.80
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide 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

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
CID 163519286
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
(2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxy-2-methylpropanoic acid
CID 66980891
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82834936
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
CID 135213497
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethyl-2,2,3,4-tetramethylpentanamide
CID 162550769
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide (CID 143197572) is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide is CC(=S)N(C(=O)C(C)(C)Nc1cccc(S(N)(=O)=O)c1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide?
The InChIKey is IQEXCYTVMCAUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c1-12(31)27(15-8-7-13(11-24)17(10-15)20(21,22)23)18(28)19(2,3)26-14-5-4-6-16(9-14)32(25,29)30/h4-10,26H,1-3H3,(H2,25,29,30).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide has a molecular weight of 484.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2-methyl-2-(3-sulfamoylanilino)propanamide is sourced from PubChem (CID 143197572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).