(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C18H21N3O5S2 — CID 40786654

IUPAC(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O5S2/c1-14(27-17-7-2-3-8-21(17)23)18(22)19-15-5-4-6-16(13-15)28(24,25)20-9-11-26-12-10-20/h2-8,13-14H,9-12H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyQNXQLMCVIDCABW-AWEZNQCLSA-N
MW423.52 g/mol
LogP1.46
Rot. Bonds6

About (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 40786654) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID40786654
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Name(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H21N3O5S2/c1-14(27-17-7-2-3-8-21(17)23)18(22)19-15-5-4-6-16(13-15)28(24,25)20-9-11-26-12-10-20/h2-8,13-14H,9-12H2,1H3,(H,19,22)/t14-/m0/s1
InChIKeyQNXQLMCVIDCABW-AWEZNQCLSA-N
XLogP1.46
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 40786655
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813064
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 43029497
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55640216
(2S)-2-cyclopentylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 7395631
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 3411491
2-(4-methylquinolin-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 4880552
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8863476
N-(3-morpholin-4-ylsulfonylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 22110309

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 40786654) is (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is C[C@H](Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is QNXQLMCVIDCABW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-14(27-17-7-2-3-8-21(17)23)18(22)19-15-5-4-6-16(13-15)28(24,25)20-9-11-26-12-10-20/h2-8,13-14H,9-12H2,1H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 423.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40786654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).