(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C20H27N4O4S+ — CID 8863476

IUPAC(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C20H26N4O4S/c1-16(23-9-7-18(8-10-23)22(2)3)20(25)21-17-5-4-6-19(15-17)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,11-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyYHRWKFHDDHIZBM-MRXNPFEDSA-O
MW419.53 g/mol
LogP1.26
Rot. Bonds6

About (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 8863476) has the molecular formula C20H27N4O4S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID8863476
Molecular FormulaC20H27N4O4S+
Molecular Weight419.53 g/mol
Exact Mass419.17
IUPAC Name(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C20H26N4O4S/c1-16(23-9-7-18(8-10-23)22(2)3)20(25)21-17-5-4-6-19(15-17)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,11-14H2,1-3H3/p+1/t16-/m1/s1
InChIKeyYHRWKFHDDHIZBM-MRXNPFEDSA-O
XLogP1.26
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8827750
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786654
(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786655
(2S)-2-cyclopentylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 7395631
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813064
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
(2R)-N,N-dimethyl-2-[(3-morpholin-4-ylsulfonylphenyl)carbamoylamino]-2-phenylacetamide
CID 52522864
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 8863476) is (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is YHRWKFHDDHIZBM-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H26N4O4S/c1-16(23-9-7-18(8-10-23)22(2)3)20(25)21-17-5-4-6-19(15-17)29(26,27)24-11-13-28-14-12-24/h4-10,15-16H,11-14H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 419.53 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 8863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).