3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide

C18H20N2O3S — CID 27678343

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H20N2O3S/c1-19(2)18(21)15-8-5-9-17(12-15)24(22,23)20-11-10-14-6-3-4-7-16(14)13-20/h3-9,12H,10-11,13H2,1-2H3
InChIKeyUKXCJUUDEWXLRU-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.14
Rot. Bonds3

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide (PubChem CID 27678343) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide
PubChem CID27678343
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H20N2O3S/c1-19(2)18(21)15-8-5-9-17(12-15)24(22,23)20-11-10-14-6-3-4-7-16(14)13-20/h3-9,12H,10-11,13H2,1-2H3
InChIKeyUKXCJUUDEWXLRU-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide (CID 27678343) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide?
The InChIKey is UKXCJUUDEWXLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19(2)18(21)15-8-5-9-17(12-15)24(22,23)20-11-10-14-6-3-4-7-16(14)13-20/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide has a molecular weight of 344.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-dimethylbenzamide is sourced from PubChem (CID 27678343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).