2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

C23H18Cl3FN2O2S — CID 18902235

IUPAC2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18Cl3FN2O2S/c1-2-21(23(31)29-15-7-9-20(27)19(26)12-15)32-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24)10-18(17)25/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31)
InChIKeyVUXNMTZSYVVHCR-UHFFFAOYSA-N
MW511.83 g/mol
LogP7.55
Rot. Bonds7

About 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18902235) has the molecular formula C23H18Cl3FN2O2S and a molecular weight of 511.83 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
PubChem CID18902235
Molecular FormulaC23H18Cl3FN2O2S
Molecular Weight511.83 g/mol
Exact Mass510.01
IUPAC Name2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18Cl3FN2O2S/c1-2-21(23(31)29-15-7-9-20(27)19(26)12-15)32-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24)10-18(17)25/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31)
InChIKeyVUXNMTZSYVVHCR-UHFFFAOYSA-N
XLogP7.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902287
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904539
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2,4-dichloro-N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]benzamide
CID 18912595
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
2,4-dichloro-N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18902089
4-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896566
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide (CID 18902235) is 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is VUXNMTZSYVVHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3FN2O2S/c1-2-21(23(31)29-15-7-9-20(27)19(26)12-15)32-16-5-3-4-14(11-16)28-22(30)17-8-6-13(24)10-18(17)25/h3-12,21H,2H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 511.83 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).