(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C16H16Cl2N2O2S — CID 7795626

IUPAC(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1cccc[n+]1[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O2S/c1-10(13-7-6-12(17)9-14(13)18)19-16(21)11(2)23-15-5-3-4-8-20(15)22/h3-11H,1-2H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyBJUXXMWNBKVURX-WDEREUQCSA-N
MW371.29 g/mol
LogP3.98
Rot. Bonds5

About (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 7795626) has the molecular formula C16H16Cl2N2O2S and a molecular weight of 371.29 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID7795626
Molecular FormulaC16H16Cl2N2O2S
Molecular Weight371.29 g/mol
Exact Mass370.03
IUPAC Name(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](NC(=O)[C@@H](C)Sc1cccc[n+]1[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N2O2S/c1-10(13-7-6-12(17)9-14(13)18)19-16(21)11(2)23-15-5-3-4-8-20(15)22/h3-11H,1-2H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyBJUXXMWNBKVURX-WDEREUQCSA-N
XLogP3.98
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.98
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'}

Analyze (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 95568485
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
CID 7403013
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803144
N-(2,5-difluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 51234083
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 9325215
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
N-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 42977519
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558402
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4967869

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 7795626) is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is C[C@H](NC(=O)[C@@H](C)Sc1cccc[n+]1[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is BJUXXMWNBKVURX-WDEREUQCSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2S/c1-10(13-7-6-12(17)9-14(13)18)19-16(21)11(2)23-15-5-3-4-8-20(15)22/h3-11H,1-2H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 371.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7795626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).