1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C18H20ClN4O5S+ — CID 31336023

IUPAC1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C18H19ClN4O5S/c19-15-4-3-14(29(26,27)23-6-8-28-9-7-23)10-16(15)21-17(24)12-22-5-1-2-13(11-22)18(20)25/h1-5,10-11H,6-9,12H2,(H2-,20,21,24,25)/p+1
InChIKeyOCRAZQXMJXHOIZ-UHFFFAOYSA-O
MW439.90 g/mol
LogP0.39
Rot. Bonds6

About 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 31336023) has the molecular formula C18H20ClN4O5S+ and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID31336023
Molecular FormulaC18H20ClN4O5S+
Molecular Weight439.90 g/mol
Exact Mass439.08
IUPAC Name1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1
InChIInChI=1S/C18H19ClN4O5S/c19-15-4-3-14(29(26,27)23-6-8-28-9-7-23)10-16(15)21-17(24)12-22-5-1-2-13(11-22)18(20)25/h1-5,10-11H,6-9,12H2,(H2-,20,21,24,25)/p+1
InChIKeyOCRAZQXMJXHOIZ-UHFFFAOYSA-O
XLogP0.39
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 30234663
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide chloride
CID 42997088
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
1-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854105
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N'-pyrimidin-2-yloxamide
CID 108520203
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(3-fluorophenoxy)acetamide
CID 42989229
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3893296
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopentylidenemethyl)urea
CID 108913571
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 42118183
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 31336023) is 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[n+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1.
What is the InChIKey of 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is OCRAZQXMJXHOIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4O5S/c19-15-4-3-14(29(26,27)23-6-8-28-9-7-23)10-16(15)21-17(24)12-22-5-1-2-13(11-22)18(20)25/h1-5,10-11H,6-9,12H2,(H2-,20,21,24,25)/p+1.
What are the key properties of 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 31336023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).