2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

C21H19ClN2O4S2 — CID 16930686

IUPAC2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C21H19ClN2O4S2/c22-18-4-1-2-5-19(18)28-14-20(25)23-17-8-7-15-9-10-24(13-16(15)12-17)30(26,27)21-6-3-11-29-21/h1-8,11-12H,9-10,13-14H2,(H,23,25)
InChIKeyXYBCNYVJKTXLFZ-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.17
Rot. Bonds6

About 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide

2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (PubChem CID 16930686) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
PubChem CID16930686
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC Name2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
SMILESO=C(COc1ccccc1Cl)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C21H19ClN2O4S2/c22-18-4-1-2-5-19(18)28-14-20(25)23-17-8-7-15-9-10-24(13-16(15)12-17)30(26,27)21-6-3-11-29-21/h1-8,11-12H,9-10,13-14H2,(H,23,25)
InChIKeyXYBCNYVJKTXLFZ-UHFFFAOYSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182
2-ethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930590
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930209
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide (CID 16930686) is 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is O=C(COc1ccccc1Cl)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
The InChIKey is XYBCNYVJKTXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c22-18-4-1-2-5-19(18)28-14-20(25)23-17-8-7-15-9-10-24(13-16(15)12-17)30(26,27)21-6-3-11-29-21/h1-8,11-12H,9-10,13-14H2,(H,23,25).
What are the key properties of 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide?
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide has a molecular weight of 462.98 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide is sourced from PubChem (CID 16930686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).