4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide

C15H15N3O3S — CID 7795573

IUPAC4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H15N3O3S/c1-10(22-13-4-2-3-9-18(13)21)15(20)17-12-7-5-11(6-8-12)14(16)19/h2-10H,1H3,(H2,16,19)(H,17,20)/t10-/m0/s1
InChIKeyLOKZUFPNIHLZPF-JTQLQIEISA-N
MW317.37 g/mol
LogP1.54
Rot. Bonds5

About 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide

4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide (PubChem CID 7795573) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
PubChem CID7795573
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H15N3O3S/c1-10(22-13-4-2-3-9-18(13)21)15(20)17-12-7-5-11(6-8-12)14(16)19/h2-10H,1H3,(H2,16,19)(H,17,20)/t10-/m0/s1
InChIKeyLOKZUFPNIHLZPF-JTQLQIEISA-N
XLogP1.54
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.54
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

(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(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
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
(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
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
4-[[(2R)-2-pyridin-2-ylsulfanylpropanoyl]amino]benzamide
CID 8813442
4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide (CID 7795573) is 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide is C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide?
The InChIKey is LOKZUFPNIHLZPF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10(22-13-4-2-3-9-18(13)21)15(20)17-12-7-5-11(6-8-12)14(16)19/h2-10H,1H3,(H2,16,19)(H,17,20)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide?
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide has a molecular weight of 317.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 7795573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).