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

C21H25N3O4S — CID 4025376

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O4S/c25-21(16-23-9-8-17-4-1-2-5-18(17)15-23)22-19-6-3-7-20(14-19)29(26,27)24-10-12-28-13-11-24/h1-7,14H,8-13,15-16H2,(H,22,25)
InChIKeyZNAYDWWOCBEVSG-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.70
Rot. Bonds5

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4025376) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4025376
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O4S/c25-21(16-23-9-8-17-4-1-2-5-18(17)15-23)22-19-6-3-7-20(14-19)29(26,27)24-10-12-28-13-11-24/h1-7,14H,8-13,15-16H2,(H,22,25)
InChIKeyZNAYDWWOCBEVSG-UHFFFAOYSA-N
XLogP1.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 4025376) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is ZNAYDWWOCBEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-21(16-23-9-8-17-4-1-2-5-18(17)15-23)22-19-6-3-7-20(14-19)29(26,27)24-10-12-28-13-11-24/h1-7,14H,8-13,15-16H2,(H,22,25).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 415.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4025376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).