N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide

C20H14ClF3N2O2S — CID 4170622

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C20H14ClF3N2O2S/c21-15-10-9-14(20(22,23)24)12-16(15)25-19(27)18(13-6-2-1-3-7-13)29-17-8-4-5-11-26(17)28/h1-12,18H,(H,25,27)
InChIKeyOIRIKUVCVWIMNW-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.46
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 4170622) has the molecular formula C20H14ClF3N2O2S and a molecular weight of 438.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
PubChem CID4170622
Molecular FormulaC20H14ClF3N2O2S
Molecular Weight438.86 g/mol
Exact Mass438.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1
InChIInChI=1S/C20H14ClF3N2O2S/c21-15-10-9-14(20(22,23)24)12-16(15)25-19(27)18(13-6-2-1-3-7-13)29-17-8-4-5-11-26(17)28/h1-12,18H,(H,25,27)
InChIKeyOIRIKUVCVWIMNW-UHFFFAOYSA-N
XLogP5.46
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide (CID 4170622) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Sc1cccc[n+]1[O-])c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
The InChIKey is OIRIKUVCVWIMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O2S/c21-15-10-9-14(20(22,23)24)12-16(15)25-19(27)18(13-6-2-1-3-7-13)29-17-8-4-5-11-26(17)28/h1-12,18H,(H,25,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 438.86 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 4170622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).