N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C20H18N2O2S — CID 2413905

IUPACN-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2S/c23-18(15-25-19-13-7-8-14-22(19)24)21-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,21,23)
InChIKeyLCRKTIDOFQXQEU-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.32
Rot. Bonds6

About N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2413905) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2413905
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2S/c23-18(15-25-19-13-7-8-14-22(19)24)21-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,21,23)
InChIKeyLCRKTIDOFQXQEU-UHFFFAOYSA-N
XLogP3.32
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.32
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

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605332
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47115703
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
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7518835
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810110
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
CID 8605349

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2413905) is N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is LCRKTIDOFQXQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c23-18(15-25-19-13-7-8-14-22(19)24)21-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,21,23).
What are the key properties of N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 350.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2413905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).