N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

C22H17Cl2FN2O2S — CID 18904112

IUPACN-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2FN2O2S/c1-13(21(28)27-20-10-7-15(23)11-19(20)24)30-18-4-2-3-17(12-18)26-22(29)14-5-8-16(25)9-6-14/h2-13H,1H3,(H,26,29)(H,27,28)
InChIKeyZCJKXWJGEZUFKK-UHFFFAOYSA-N
MW463.36 g/mol
LogP6.50
Rot. Bonds6

About N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904112) has the molecular formula C22H17Cl2FN2O2S and a molecular weight of 463.36 g/mol. Its IUPAC name is N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904112
Molecular FormulaC22H17Cl2FN2O2S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC NameN-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2FN2O2S/c1-13(21(28)27-20-10-7-15(23)11-19(20)24)30-18-4-2-3-17(12-18)26-22(29)14-5-8-16(25)9-6-14/h2-13H,1H3,(H,26,29)(H,27,28)
InChIKeyZCJKXWJGEZUFKK-UHFFFAOYSA-N
XLogP6.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904113
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 19317129
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908145
N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22778942
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908142
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
N-[4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23099046
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (CID 18904112) is N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is CC(Sc1cccc(NC(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is ZCJKXWJGEZUFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O2S/c1-13(21(28)27-20-10-7-15(23)11-19(20)24)30-18-4-2-3-17(12-18)26-22(29)14-5-8-16(25)9-6-14/h2-13H,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 463.36 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).