2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H22N3O3S+ — CID 8829347

IUPAC2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H21N3O3S/c25-21(16-23-13-10-17-6-1-2-7-18(17)15-23)22-19-8-5-9-20(14-19)28(26,27)24-11-3-4-12-24/h1-2,5-10,13-15H,3-4,11-12,16H2/p+1
InChIKeyPACNMZJNXVKEIT-UHFFFAOYSA-O
MW396.49 g/mol
LogP2.55
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 8829347) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID8829347
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H21N3O3S/c25-21(16-23-13-10-17-6-1-2-7-18(17)15-23)22-19-8-5-9-20(14-19)28(26,27)24-11-3-4-12-24/h1-2,5-10,13-15H,3-4,11-12,16H2/p+1
InChIKeyPACNMZJNXVKEIT-UHFFFAOYSA-O
XLogP2.55
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8857790
2-isoquinolin-2-ium-2-yl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 8829276
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-(2-chloroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9098739
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 8829347) is 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is PACNMZJNXVKEIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3S/c25-21(16-23-13-10-17-6-1-2-7-18(17)15-23)22-19-8-5-9-20(14-19)28(26,27)24-11-3-4-12-24/h1-2,5-10,13-15H,3-4,11-12,16H2/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8829347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).