(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C15H16N2O2S — CID 7795549

IUPAC(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-11-6-5-7-13(10-11)16-15(18)12(2)20-14-8-3-4-9-17(14)19/h3-10,12H,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyGRKOPZVUXZVXIK-GFCCVEGCSA-N
MW288.37 g/mol
LogP2.75
Rot. Bonds4

About (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 7795549) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID7795549
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCc1cccc(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])c1
InChIInChI=1S/C15H16N2O2S/c1-11-6-5-7-13(10-11)16-15(18)12(2)20-14-8-3-4-9-17(14)19/h3-10,12H,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyGRKOPZVUXZVXIK-GFCCVEGCSA-N
XLogP2.75
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.75
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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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786654
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786655
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(3-methylphenyl)propanamide
CID 7466965
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 8605463
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 7795549) is (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is Cc1cccc(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])c1.
What is the InChIKey of (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is GRKOPZVUXZVXIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-6-5-7-13(10-11)16-15(18)12(2)20-14-8-3-4-9-17(14)19/h3-10,12H,1-2H3,(H,16,18)/t12-/m1/s1.
What are the key properties of (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 288.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7795549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).