N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide

C21H18Cl4F3NO3S — CID 173494526

IUPACN-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ccc(CC=C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H18Cl4F3NO3S/c1-33(31,32)7-6-19(30)29-11-13-4-2-12(8-16(13)22)3-5-15(21(26,27)28)14-9-17(23)20(25)18(24)10-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,29,30)
InChIKeyQVWJHUINTQPYBN-UHFFFAOYSA-N
MW563.25 g/mol
LogP6.54
Rot. Bonds8

About N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide

N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide (PubChem CID 173494526) has the molecular formula C21H18Cl4F3NO3S and a molecular weight of 563.25 g/mol. Its IUPAC name is N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
PubChem CID173494526
Molecular FormulaC21H18Cl4F3NO3S
Molecular Weight563.25 g/mol
Exact Mass560.97
IUPAC NameN-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ccc(CC=C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H18Cl4F3NO3S/c1-33(31,32)7-6-19(30)29-11-13-4-2-12(8-16(13)22)3-5-15(21(26,27)28)14-9-17(23)20(25)18(24)10-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,29,30)
InChIKeyQVWJHUINTQPYBN-UHFFFAOYSA-N
XLogP6.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.25
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide 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-(pyridin-2-ylmethyl)-1-[2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methanamine
CID 173494509
N-[(2-chloro-4-ethylphenyl)methyl]-3-hydroxypropanamide
CID 142183582
3-fluoro-4-[(4-methylsulfonylbutanoylamino)methyl]benzoic acid
CID 146135765
N-[[2-chloro-4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]butanamide
CID 125497846
2-methylsulfonyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
CID 125497826
N-[(2,4-dichlorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130149
N-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dichlorophenyl)butanamide
CID 55833674
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 22193681
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51342866
N-[(2,4-dichlorophenyl)methyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342604
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide (CID 173494526) is N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)NCc1ccc(CC=C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The InChIKey is QVWJHUINTQPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4F3NO3S/c1-33(31,32)7-6-19(30)29-11-13-4-2-12(8-16(13)22)3-5-15(21(26,27)28)14-9-17(23)20(25)18(24)10-14/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,29,30).
What are the key properties of N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide has a molecular weight of 563.25 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-2-enyl]phenyl]methyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 173494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).