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

C17H18N2O3S — CID 1217101

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyPBBCJGRZQLBCCD-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.79
Rot. Bonds3

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

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide (PubChem CID 1217101) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
PubChem CID1217101
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyPBBCJGRZQLBCCD-UHFFFAOYSA-N
XLogP1.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-methylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide (CID 1217101) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide is CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
The InChIKey is PBBCJGRZQLBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide has a molecular weight of 330.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 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-methylbenzamide is sourced from PubChem (CID 1217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).