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

C17H18ClN3O5S2 — CID 5139348

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H18ClN3O5S2/c18-14-5-4-13(28(24,25)20-7-9-26-10-8-20)11-15(14)19-16(22)12-27-17-3-1-2-6-21(17)23/h1-6,11H,7-10,12H2,(H,19,22)
InChIKeyHQYMIFBVFKNNHB-UHFFFAOYSA-N
MW443.93 g/mol
LogP1.73
Rot. Bonds6

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

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 5139348) has the molecular formula C17H18ClN3O5S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID5139348
Molecular FormulaC17H18ClN3O5S2
Molecular Weight443.93 g/mol
Exact Mass443.04
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H18ClN3O5S2/c18-14-5-4-13(28(24,25)20-7-9-26-10-8-20)11-15(14)19-16(22)12-27-17-3-1-2-6-21(17)23/h1-6,11H,7-10,12H2,(H,19,22)
InChIKeyHQYMIFBVFKNNHB-UHFFFAOYSA-N
XLogP1.73
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 51.73
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-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(5-nitropyridin-2-yl)sulfanyl]acetamide
CID 3318597
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-(3,4-difluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 16329756
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4540899
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3509167
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5236958
N-(2,4-dichlorophenyl)-2-[(5-morpholinosulfonyl-2-pyridyl)thio]propionamide
CID 16329757
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3970312
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4018530
2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4968282
N-(2-fluorophenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7570014

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 5139348) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is HQYMIFBVFKNNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S2/c18-14-5-4-13(28(24,25)20-7-9-26-10-8-20)11-15(14)19-16(22)12-27-17-3-1-2-6-21(17)23/h1-6,11H,7-10,12H2,(H,19,22).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 443.93 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 5139348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).