N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C21H26N4O6S2 — CID 3509167

IUPACN-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N4O6S2/c26-20(16-32-21-3-1-2-6-25(21)27)22-18-15-17(33(28,29)24-9-13-31-14-10-24)4-5-19(18)23-7-11-30-12-8-23/h1-6,15H,7-14,16H2,(H,22,26)
InChIKeyAJHSLXWCUMYORC-UHFFFAOYSA-N
MW494.60 g/mol
LogP0.91
Rot. Bonds7

About N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 3509167) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID3509167
Molecular FormulaC21H26N4O6S2
Molecular Weight494.60 g/mol
Exact Mass494.13
IUPAC NameN-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIInChI=1S/C21H26N4O6S2/c26-20(16-32-21-3-1-2-6-25(21)27)22-18-15-17(33(28,29)24-9-13-31-14-10-24)4-5-19(18)23-7-11-30-12-8-23/h1-6,15H,7-14,16H2,(H,22,26)
InChIKeyAJHSLXWCUMYORC-UHFFFAOYSA-N
XLogP0.91
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(4-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2980339
N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341779
N-(2-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2952274
N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4528972
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4607409
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5139348
N-ethyl-2-[(5-morpholinosulfonyl-2-pyridyl)thio]-N-phenyl-propionamide
CID 16276811
N-(3,4-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16329756
N,N-dimethyl-6-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylpyridine-3-sulfonamide
CID 8002420
N-ethyl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 16282126
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 3447407
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3970312

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 3509167) is N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is AJHSLXWCUMYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c26-20(16-32-21-3-1-2-6-25(21)27)22-18-15-17(33(28,29)24-9-13-31-14-10-24)4-5-19(18)23-7-11-30-12-8-23/h1-6,15H,7-14,16H2,(H,22,26).
What are the key properties of N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 494.60 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 3509167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).