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

C21H28N4O5S2 — CID 4607409

IUPACN-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C21H28N4O5S2/c1-3-23(4-2)19-9-8-17(32(28,29)24-11-13-30-14-12-24)15-18(19)22-20(26)16-31-21-7-5-6-10-25(21)27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,22,26)
InChIKeyDOXFHSASVRIYBO-UHFFFAOYSA-N
MW480.61 g/mol
LogP1.92
Rot. Bonds9

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

N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 4607409) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID4607409
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC NameN-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C21H28N4O5S2/c1-3-23(4-2)19-9-8-17(32(28,29)24-11-13-30-14-12-24)15-18(19)22-20(26)16-31-21-7-5-6-10-25(21)27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,22,26)
InChIKeyDOXFHSASVRIYBO-UHFFFAOYSA-N
XLogP1.92
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16232680
N-tert-butyl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16333696
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3509167
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 4009656
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 4432357

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 4607409) is N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is DOXFHSASVRIYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-3-23(4-2)19-9-8-17(32(28,29)24-11-13-30-14-12-24)15-18(19)22-20(26)16-31-21-7-5-6-10-25(21)27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 480.61 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 4607409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).