N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide

C21H18Cl4F3NO3S — CID 86675202

IUPACN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ccc(/C=C/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/h2-5,8-10,15H,6-7,11H2,1H3,(H,29,30)/b5-3+
InChIKeyBNRWYSMPGVVYJH-HWKANZROSA-N
MW563.25 g/mol
LogP6.71
Rot. Bonds8

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide (PubChem CID 86675202) has the molecular formula C21H18Cl4F3NO3S and a molecular weight of 563.25 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
PubChem CID86675202
Molecular FormulaC21H18Cl4F3NO3S
Molecular Weight563.25 g/mol
Exact Mass560.97
IUPAC NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCc1ccc(/C=C/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/h2-5,8-10,15H,6-7,11H2,1H3,(H,29,30)/b5-3+
InChIKeyBNRWYSMPGVVYJH-HWKANZROSA-N
XLogP6.71
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 ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
CID 4139318
3-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 4324235
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 5122134
3-[(2-chlorophenyl)methylsulfonyl]-N-[(4-ethylphenyl)methyl]propanamide
CID 3659642
3-[(3-chlorophenyl)methylsulfonyl]-N-[(4-ethylphenyl)methyl]propanamide
CID 4139317
3-[(4-chlorophenyl)methylsulfonyl]-N-[(4-ethylphenyl)methyl]propanamide
CID 5122135
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 66843943
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 66843964
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide
CID 72722427
(E)-N-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-(methylthio)propanamide
CID 86675203
(Z)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675213
(E)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675214

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide (CID 86675202) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
The InChIKey is BNRWYSMPGVVYJH-HWKANZROSA-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/h2-5,8-10,15H,6-7,11H2,1H3,(H,29,30)/b5-3+.
What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide?
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide has a molecular weight of 563.25 g/mol, XLogP of 6.71, 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-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 86675202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).