2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C19H13Cl3N2O2S — CID 50991735

IUPAC2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1Cl
InChIInChI=1S/C19H13Cl3N2O2S/c20-12-9-13(21)11-14(10-12)23-19(25)18(15-5-1-2-6-16(15)22)27-17-7-3-4-8-24(17)26/h1-11,18H,(H,23,25)
InChIKeyQHTYQHWTNHBDJC-UHFFFAOYSA-N
MW439.75 g/mol
LogP5.75
Rot. Bonds5

About 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 50991735) has the molecular formula C19H13Cl3N2O2S and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID50991735
Molecular FormulaC19H13Cl3N2O2S
Molecular Weight439.75 g/mol
Exact Mass437.98
IUPAC Name2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1Cl
InChIInChI=1S/C19H13Cl3N2O2S/c20-12-9-13(21)11-14(10-12)23-19(25)18(15-5-1-2-6-16(15)22)27-17-7-3-4-8-24(17)26/h1-11,18H,(H,23,25)
InChIKeyQHTYQHWTNHBDJC-UHFFFAOYSA-N
XLogP5.75
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 55.75
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 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 50991735) is 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(Nc1cc(Cl)cc(Cl)c1)C(Sc1cccc[n+]1[O-])c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is QHTYQHWTNHBDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O2S/c20-12-9-13(21)11-14(10-12)23-19(25)18(15-5-1-2-6-16(15)22)27-17-7-3-4-8-24(17)26/h1-11,18H,(H,23,25).
What are the key properties of 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 439.75 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(3,5-dichlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 50991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).