4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide

C16H12Cl4F2N2OS — CID 34306906

IUPAC4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide
SMILESO=C(N[C@@H](Nc1ccc(SC(F)F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl4F2N2OS/c17-10-3-1-9(2-4-10)13(25)24-14(16(18,19)20)23-11-5-7-12(8-6-11)26-15(21)22/h1-8,14-15,23H,(H,24,25)/t14-/m1/s1
InChIKeyQDHKSKHNGXBLNJ-CQSZACIVSA-N
MW460.16 g/mol
LogP6.19
Rot. Bonds6

About 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide

4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide (PubChem CID 34306906) has the molecular formula C16H12Cl4F2N2OS and a molecular weight of 460.16 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide
PubChem CID34306906
Molecular FormulaC16H12Cl4F2N2OS
Molecular Weight460.16 g/mol
Exact Mass457.94
IUPAC Name4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide
SMILESO=C(N[C@@H](Nc1ccc(SC(F)F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl4F2N2OS/c17-10-3-1-9(2-4-10)13(25)24-14(16(18,19)20)23-11-5-7-12(8-6-11)26-15(21)22/h1-8,14-15,23H,(H,24,25)/t14-/m1/s1
InChIKeyQDHKSKHNGXBLNJ-CQSZACIVSA-N
XLogP6.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.16
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 2887409
1-(4-chlorophenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
CID 110825305
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
4-bromo-N-[2,2-dichloro-1-(4-chloroanilino)butyl]benzamide
CID 58149556
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
1-phenyl-3-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]urea
CID 1106952
4-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxy-3-nitroanilino)ethyl]benzamide
CID 6548767
N-[2,2,2-trichloro-1-[(6-chloro-3-pyridinyl)amino]ethyl]benzamide
CID 123488159
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 2252645
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide (CID 34306906) is 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide is O=C(N[C@@H](Nc1ccc(SC(F)F)cc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide?
The InChIKey is QDHKSKHNGXBLNJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12Cl4F2N2OS/c17-10-3-1-9(2-4-10)13(25)24-14(16(18,19)20)23-11-5-7-12(8-6-11)26-15(21)22/h1-8,14-15,23H,(H,24,25)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide?
4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide has a molecular weight of 460.16 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-2,2,2-trichloro-1-[4-(difluoromethylsulfanyl)anilino]ethyl]benzamide is sourced from PubChem (CID 34306906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).