3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide

C22H21N3O4S — CID 26711566

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C22H21N3O4S/c1-29-21-10-9-19(14-23-21)24-22(26)17-7-4-8-20(13-17)30(27,28)25-12-11-16-5-2-3-6-18(16)15-25/h2-10,13-14H,11-12,15H2,1H3,(H,24,26)
InChIKeyQNMJJAXBPWPYIJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.09
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide (PubChem CID 26711566) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
PubChem CID26711566
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C22H21N3O4S/c1-29-21-10-9-19(14-23-21)24-22(26)17-7-4-8-20(13-17)30(27,28)25-12-11-16-5-2-3-6-18(16)15-25/h2-10,13-14H,11-12,15H2,1H3,(H,24,26)
InChIKeyQNMJJAXBPWPYIJ-UHFFFAOYSA-N
XLogP3.09
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 167933654
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55810318
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide (CID 26711566) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide is COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cn1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide?
The InChIKey is QNMJJAXBPWPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-21-10-9-19(14-23-21)24-22(26)17-7-4-8-20(13-17)30(27,28)25-12-11-16-5-2-3-6-18(16)15-25/h2-10,13-14H,11-12,15H2,1H3,(H,24,26).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide has a molecular weight of 423.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(6-methoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 26711566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).