N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H14Cl2N2O2S — CID 8605332

IUPACN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1cccc[n+]1[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2S/c1-10(11-5-6-12(16)13(17)8-11)18-14(20)9-22-15-4-2-3-7-19(15)21/h2-8,10H,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyRGMJWAITVCCZOC-SNVBAGLBSA-N
MW357.26 g/mol
LogP3.60
Rot. Bonds5

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 8605332) has the molecular formula C15H14Cl2N2O2S and a molecular weight of 357.26 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID8605332
Molecular FormulaC15H14Cl2N2O2S
Molecular Weight357.26 g/mol
Exact Mass356.02
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESC[C@@H](NC(=O)CSc1cccc[n+]1[O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O2S/c1-10(11-5-6-12(16)13(17)8-11)18-14(20)9-22-15-4-2-3-7-19(15)21/h2-8,10H,9H2,1H3,(H,18,20)/t10-/m1/s1
InChIKeyRGMJWAITVCCZOC-SNVBAGLBSA-N
XLogP3.60
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.60
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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Related Compounds

N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 46562996
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
2-[[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772386
N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786603
2-(2-chlorophenyl)sulfanyl-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7760987
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 7637920

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 8605332) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is C[C@@H](NC(=O)CSc1cccc[n+]1[O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is RGMJWAITVCCZOC-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2S/c1-10(11-5-6-12(16)13(17)8-11)18-14(20)9-22-15-4-2-3-7-19(15)21/h2-8,10H,9H2,1H3,(H,18,20)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 357.26 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 8605332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).