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

C23H26ClN3O5S — CID 55414000

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-16(28)27-9-8-17-4-2-3-5-19(17)21(27)15-23(29)25-18-6-7-20(24)22(14-18)33(30,31)26-10-12-32-13-11-26/h2-7,14,21H,8-13,15H2,1H3,(H,25,29)
InChIKeyVADILMNBUXWXRS-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.84
Rot. Bonds5

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

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 55414000) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID55414000
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C23H26ClN3O5S/c1-16(28)27-9-8-17-4-2-3-5-19(17)21(27)15-23(29)25-18-6-7-20(24)22(14-18)33(30,31)26-10-12-32-13-11-26/h2-7,14,21H,8-13,15H2,1H3,(H,25,29)
InChIKeyVADILMNBUXWXRS-UHFFFAOYSA-N
XLogP2.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 55414196
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26708087
2-[[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 16555054
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 134012716
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 55428258
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(4-chloronaphthalen-1-yl)oxyacetamide
CID 16525258
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-(3,4-dichlorophenyl)acetamide
CID 4597385
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide
CID 138998227
2-(2,3-dihydro-1H-inden-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 86955219

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 55414000) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is VADILMNBUXWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-16(28)27-9-8-17-4-2-3-5-19(17)21(27)15-23(29)25-18-6-7-20(24)22(14-18)33(30,31)26-10-12-32-13-11-26/h2-7,14,21H,8-13,15H2,1H3,(H,25,29).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 492.00 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55414000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).