(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C14H13ClN2O2S — CID 7795576

IUPAC(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-10(20-13-4-2-3-9-17(13)19)14(18)16-12-7-5-11(15)6-8-12/h2-10H,1H3,(H,16,18)/t10-/m1/s1
InChIKeyOORCYINVVHENCJ-SNVBAGLBSA-N
MW308.79 g/mol
LogP3.09
Rot. Bonds4

About (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 7795576) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID7795576
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O2S/c1-10(20-13-4-2-3-9-17(13)19)14(18)16-12-7-5-11(15)6-8-12/h2-10H,1H3,(H,16,18)/t10-/m1/s1
InChIKeyOORCYINVVHENCJ-SNVBAGLBSA-N
XLogP3.09
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.09
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
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
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(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
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795626
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 7795576) is (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is OORCYINVVHENCJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-10(20-13-4-2-3-9-17(13)19)14(18)16-12-7-5-11(15)6-8-12/h2-10H,1H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 308.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7795576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).