(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C20H26N3O4S+ — CID 8827750

IUPAC(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc[n+]([C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C20H25N3O4S/c1-15-6-5-9-23(16(15)2)17(3)20(24)21-18-7-4-8-19(14-18)28(25,26)22-10-12-27-13-11-22/h4-9,14,17H,10-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyGANLHAPWULWDGV-KRWDZBQOSA-O
MW404.51 g/mol
LogP1.81
Rot. Bonds5

About (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 8827750) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID8827750
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc[n+]([C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C20H25N3O4S/c1-15-6-5-9-23(16(15)2)17(3)20(24)21-18-7-4-8-19(14-18)28(25,26)22-10-12-27-13-11-22/h4-9,14,17H,10-13H2,1-3H3/p+1/t17-/m0/s1
InChIKeyGANLHAPWULWDGV-KRWDZBQOSA-O
XLogP1.81
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8863476
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786655
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786654
(2S)-2-cyclopentylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 7395631
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813064
2-(4-methylquinolin-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4880552
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
3,5-dimethyl-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4799420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 8827750) is (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is Cc1ccc[n+]([C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is GANLHAPWULWDGV-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-15-6-5-9-23(16(15)2)17(3)20(24)21-18-7-4-8-19(14-18)28(25,26)22-10-12-27-13-11-22/h4-9,14,17H,10-13H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 404.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 8827750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).