2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

C25H31N3O4S — CID 55414196

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H31N3O4S/c1-19(29)28-16-13-20-9-4-5-12-23(20)24(28)18-25(30)26-21-10-8-11-22(17-21)33(31,32)27-14-6-2-3-7-15-27/h4-5,8-12,17,24H,2-3,6-7,13-16,18H2,1H3,(H,26,30)
InChIKeyVIVDUYQRSSMQFC-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.73
Rot. Bonds5

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (PubChem CID 55414196) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
PubChem CID55414196
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C25H31N3O4S/c1-19(29)28-16-13-20-9-4-5-12-23(20)24(28)18-25(30)26-21-10-8-11-22(17-21)33(31,32)27-14-6-2-3-7-15-27/h4-5,8-12,17,24H,2-3,6-7,13-16,18H2,1H3,(H,26,30)
InChIKeyVIVDUYQRSSMQFC-UHFFFAOYSA-N
XLogP3.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55413812
N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
CID 95594247
2-(2,3-dihydro-1H-inden-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 86955219
methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260898
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 78818432
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2,3-dihydroindol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4783327
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 134012716
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide (CID 55414196) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
The InChIKey is VIVDUYQRSSMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19(29)28-16-13-20-9-4-5-12-23(20)24(28)18-25(30)26-21-10-8-11-22(17-21)33(31,32)27-14-6-2-3-7-15-27/h4-5,8-12,17,24H,2-3,6-7,13-16,18H2,1H3,(H,26,30).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 55414196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).