4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

C22H16ClF3N2O2S — CID 27812929

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H16ClF3N2O2S/c23-15-5-7-16(8-6-15)31-12-13-1-3-14(4-2-13)22(30)27-11-19(29)28-18-10-9-17(24)20(25)21(18)26/h1-10H,11-12H2,(H,27,30)(H,28,29)
InChIKeyQJWMCRXBJNAWQZ-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.42
Rot. Bonds7

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (PubChem CID 27812929) has the molecular formula C22H16ClF3N2O2S and a molecular weight of 464.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
PubChem CID27812929
Molecular FormulaC22H16ClF3N2O2S
Molecular Weight464.90 g/mol
Exact Mass464.06
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H16ClF3N2O2S/c23-15-5-7-16(8-6-15)31-12-13-1-3-14(4-2-13)22(30)27-11-19(29)28-18-10-9-17(24)20(25)21(18)26/h1-10H,11-12H2,(H,27,30)(H,28,29)
InChIKeyQJWMCRXBJNAWQZ-UHFFFAOYSA-N
XLogP5.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
3-(4-methylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 51146119
N-(2-amino-2-methylpropyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 119628946
6-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridine-3-carboxamide
CID 166201937
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
N-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]furan-3-carboxamide
CID 55648350
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 78790855

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide (CID 27812929) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is O=C(CNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
The InChIKey is QJWMCRXBJNAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O2S/c23-15-5-7-16(8-6-15)31-12-13-1-3-14(4-2-13)22(30)27-11-19(29)28-18-10-9-17(24)20(25)21(18)26/h1-10H,11-12H2,(H,27,30)(H,28,29).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide has a molecular weight of 464.90 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide is sourced from PubChem (CID 27812929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).