(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C14H13N3O4S — CID 7795583

IUPAC(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4S/c1-10(22-13-8-4-5-9-16(13)19)14(18)15-11-6-2-3-7-12(11)17(20)21/h2-10H,1H3,(H,15,18)/t10-/m0/s1
InChIKeyWCRXLFVXQSKILW-JTQLQIEISA-N
MW319.34 g/mol
LogP2.35
Rot. Bonds5

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

(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 7795583) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID7795583
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O4S/c1-10(22-13-8-4-5-9-16(13)19)14(18)15-11-6-2-3-7-12(11)17(20)21/h2-10H,1H3,(H,15,18)/t10-/m0/s1
InChIKeyWCRXLFVXQSKILW-JTQLQIEISA-N
XLogP2.35
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 7847873
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196767
(2R)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196768
(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
N-(tert-butylcarbamoyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 46515590
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 8680581

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 7795583) is (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is WCRXLFVXQSKILW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-10(22-13-8-4-5-9-16(13)19)14(18)15-11-6-2-3-7-12(11)17(20)21/h2-10H,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 319.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7795583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).