2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H25N3O3S — CID 4078255

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N3O3S/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/h1-2,5-9,14H,3-4,10-13,15-16H2,(H,22,25)
InChIKeyVECAPVHKCPMZCF-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.47
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4078255) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4078255
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N3O3S/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/h1-2,5-9,14H,3-4,10-13,15-16H2,(H,22,25)
InChIKeyVECAPVHKCPMZCF-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4078255) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is VECAPVHKCPMZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/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/h1-2,5-9,14H,3-4,10-13,15-16H2,(H,22,25).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4078255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).