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

C18H21N3O5S2 — CID 4528972

IUPACN-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(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)
InChIKeyQNXQLMCVIDCABW-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.46
Rot. Bonds6

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

N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 4528972) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID4528972
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(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)
InChIKeyQNXQLMCVIDCABW-UHFFFAOYSA-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

N-(4-morpholin-4-ylphenyl)-2-(5-nitropyridin-2-yl)sulfanylacetamide
CID 2980339
2-(Methylthio)-N-(3-(morpholinosulfonyl)phenyl)nicotinamide
CID 4308744
2-(pyridin-2-ylsulfanyl)-N-(4-sulfamoylphenyl)acetamide
CID 647669
N-[4-({[2-(2-pyridinylthio)ethyl]amino}sulfonyl)phenyl]acetamide
CID 2267185
N-(4-morpholin-4-ylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2339953
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
2-pyridin-2-ylsulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3911051
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-methyl-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 16305410

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 4528972) is N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is QNXQLMCVIDCABW-UHFFFAOYSA-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).
What are the key properties of N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
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 N-(3-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4528972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).