2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C21H22N3O4S+ — CID 8829276

IUPAC2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-10,15H,11-14,16H2/p+1
InChIKeyMOAHOXMAQPIMDD-UHFFFAOYSA-O
MW412.49 g/mol
LogP1.79
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 8829276) has the molecular formula C21H22N3O4S+ and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID8829276
Molecular FormulaC21H22N3O4S+
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-10,15H,11-14,16H2/p+1
InChIKeyMOAHOXMAQPIMDD-UHFFFAOYSA-O
XLogP1.79
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 8857820
2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8829347
N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 832676
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247
N,N'-bis(4-morpholin-4-ylsulfonylphenyl)decanediamide
CID 17080112
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795624
N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 832695
N'-(4-morpholin-4-ylsulfonylphenyl)-N-(4-phenoxyphenyl)butanediamide
CID 4643270
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8857827
N-benzyl-N'-(4-morpholin-4-ylsulfonylphenyl)butanediamide
CID 45028132

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 8829276) is 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is MOAHOXMAQPIMDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-10,15H,11-14,16H2/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8829276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).