2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

C23H22ClN3O2S — CID 167215579

IUPAC2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(c1ccccc1)C2
InChIInChI=1S/C23H22ClN3O2S/c24-21-9-5-4-6-16(21)13-23(28)26-18-12-17-15-27(19-7-2-1-3-8-19)11-10-20(17)22(14-18)30(25)29/h1-9,12,14H,10-11,13,15,25H2,(H,26,28)
InChIKeyCTHQHYIJZINQJU-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.07
Rot. Bonds5

About 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (PubChem CID 167215579) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
PubChem CID167215579
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESNS(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(c1ccccc1)C2
InChIInChI=1S/C23H22ClN3O2S/c24-21-9-5-4-6-16(21)13-23(28)26-18-12-17-15-27(19-7-2-1-3-8-19)11-10-20(17)22(14-18)30(25)29/h1-9,12,14H,10-11,13,15,25H2,(H,26,28)
InChIKeyCTHQHYIJZINQJU-UHFFFAOYSA-N
XLogP4.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (CID 167215579) is 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is NS(=O)c1cc(NC(=O)Cc2ccccc2Cl)cc2c1CCN(c1ccccc1)C2.
What is the InChIKey of 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The InChIKey is CTHQHYIJZINQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c24-21-9-5-4-6-16(21)13-23(28)26-18-12-17-15-27(19-7-2-1-3-8-19)11-10-20(17)22(14-18)30(25)29/h1-9,12,14H,10-11,13,15,25H2,(H,26,28).
What are the key properties of 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide has a molecular weight of 439.97 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(2-phenyl-5-sulfinamoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is sourced from PubChem (CID 167215579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).