N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide

C25H23ClF2N2OS — CID 89061321

IUPACN-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
SMILESC=C(c1cc(NC(=O)CCSC)ccc1C)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C25H23ClF2N2OS/c1-15-4-6-18(30-25(31)10-11-32-3)13-21(15)16(2)20-8-7-19(14-22(20)26)29-24-9-5-17(27)12-23(24)28/h4-9,12-14,29H,2,10-11H2,1,3H3,(H,30,31)
InChIKeyAFBGDZQJCHISOZ-UHFFFAOYSA-N
MW472.99 g/mol
LogP7.42
Rot. Bonds8

About N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide

N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide (PubChem CID 89061321) has the molecular formula C25H23ClF2N2OS and a molecular weight of 472.99 g/mol. Its IUPAC name is N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
PubChem CID89061321
Molecular FormulaC25H23ClF2N2OS
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC NameN-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide
SMILESC=C(c1cc(NC(=O)CCSC)ccc1C)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C25H23ClF2N2OS/c1-15-4-6-18(30-25(31)10-11-32-3)13-21(15)16(2)20-8-7-19(14-22(20)26)29-24-9-5-17(27)12-23(24)28/h4-9,12-14,29H,2,10-11H2,1,3H3,(H,30,31)
InChIKeyAFBGDZQJCHISOZ-UHFFFAOYSA-N
XLogP7.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
[2-chloro-4-(2,4-difluoroanilino)phenyl]-[5-[4-(hydroxymethyl)triazol-1-yl]-2-methylphenyl]methanone
CID 11633875
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,4-difluoroanilino)propanamide
CID 109042490
2-chloro-N-[3-(2,4-difluoroanilino)-3-oxopropyl]-4-fluorobenzamide
CID 55753021
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
CID 58677687

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide (CID 89061321) is N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide is C=C(c1cc(NC(=O)CCSC)ccc1C)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide?
The InChIKey is AFBGDZQJCHISOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2OS/c1-15-4-6-18(30-25(31)10-11-32-3)13-21(15)16(2)20-8-7-19(14-22(20)26)29-24-9-5-17(27)12-23(24)28/h4-9,12-14,29H,2,10-11H2,1,3H3,(H,30,31).
What are the key properties of N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide?
N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide has a molecular weight of 472.99 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-chloro-4-(2,4-difluoroanilino)phenyl]ethenyl]-4-methylphenyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 89061321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).