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

C18H21N3O5S2 — CID 3970312

IUPACN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C18H21N3O5S2/c1-14-5-6-15(28(24,25)20-8-10-26-11-9-20)12-16(14)19-17(22)13-27-18-4-2-3-7-21(18)23/h2-7,12H,8-11,13H2,1H3,(H,19,22)
InChIKeyUYZBNFUCGHVYRN-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.38
Rot. Bonds6

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

N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 3970312) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID3970312
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C18H21N3O5S2/c1-14-5-6-15(28(24,25)20-8-10-26-11-9-20)12-16(14)19-17(22)13-27-18-4-2-3-7-21(18)23/h2-7,12H,8-11,13H2,1H3,(H,19,22)
InChIKeyUYZBNFUCGHVYRN-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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

2-(Methylthio)-N-(3-(morpholinosulfonyl)phenyl)nicotinamide
CID 4308744
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2266421
N-[4-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341779
2-(4-methylquinolin-2-yl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3665415
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-[1-(3,4-dimethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16329937
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 4648322
N-tert-butyl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16333696

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 3970312) is N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is UYZBNFUCGHVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-14-5-6-15(28(24,25)20-8-10-26-11-9-20)12-16(14)19-17(22)13-27-18-4-2-3-7-21(18)23/h2-7,12H,8-11,13H2,1H3,(H,19,22).
What are the key properties of N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 423.52 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 3970312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).