(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C16H17N3O3S — CID 7795389

IUPAC(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-11(23-15-5-3-4-10-19(15)22)16(21)18-14-8-6-13(7-9-14)17-12(2)20/h3-11H,1-2H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeySRNWBZRIFFDGGF-NSHDSACASA-N
MW331.40 g/mol
LogP2.40
Rot. Bonds5

About (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 7795389) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID7795389
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-11(23-15-5-3-4-10-19(15)22)16(21)18-14-8-6-13(7-9-14)17-12(2)20/h3-11H,1-2H3,(H,17,20)(H,18,21)/t11-/m0/s1
InChIKeySRNWBZRIFFDGGF-NSHDSACASA-N
XLogP2.40
TPSA85.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 8605463
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795583

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 7795389) is (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is SRNWBZRIFFDGGF-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-11(23-15-5-3-4-10-19(15)22)16(21)18-14-8-6-13(7-9-14)17-12(2)20/h3-11H,1-2H3,(H,17,20)(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 331.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7795389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).