2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

C28H15Cl2F7N2O2S — CID 18902361

IUPAC2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H15Cl2F7N2O2S/c29-14-9-10-17(18(30)11-14)26(40)38-15-7-4-8-16(12-15)42-25(13-5-2-1-3-6-13)27(41)39-24-22(33)20(31)19(28(35,36)37)21(32)23(24)34/h1-12,25H,(H,38,40)(H,39,41)
InChIKeyNZKLHXLHVGQHDB-UHFFFAOYSA-N
MW647.40 g/mol
LogP9.29
Rot. Bonds7

About 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 18902361) has the molecular formula C28H15Cl2F7N2O2S and a molecular weight of 647.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
PubChem CID18902361
Molecular FormulaC28H15Cl2F7N2O2S
Molecular Weight647.40 g/mol
Exact Mass646.01
IUPAC Name2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H15Cl2F7N2O2S/c29-14-9-10-17(18(30)11-14)26(40)38-15-7-4-8-16(12-15)42-25(13-5-2-1-3-6-13)27(41)39-24-22(33)20(31)19(28(35,36)37)21(32)23(24)34/h1-12,25H,(H,38,40)(H,39,41)
InChIKeyNZKLHXLHVGQHDB-UHFFFAOYSA-N
XLogP9.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.40
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307026
N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904665
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
2,4-dichloro-N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912624
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19307314
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19317394
2,4-dichloro-N-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902348
2-[[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895605
methyl 2-[[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909350
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 18902361) is 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
The InChIKey is NZKLHXLHVGQHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15Cl2F7N2O2S/c29-14-9-10-17(18(30)11-14)26(40)38-15-7-4-8-16(12-15)42-25(13-5-2-1-3-6-13)27(41)39-24-22(33)20(31)19(28(35,36)37)21(32)23(24)34/h1-12,25H,(H,38,40)(H,39,41).
What are the key properties of 2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 647.40 g/mol, XLogP of 9.29, 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-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18902361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).