4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide

C17H20N2O2S — CID 583321

IUPAC4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2NCCc3ccccc32)cc1
InChIInChI=1S/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3
InChIKeyQADKCMINPNJPLP-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.16
Rot. Bonds4

About 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide

4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide (PubChem CID 583321) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
PubChem CID583321
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2NCCc3ccccc32)cc1
InChIInChI=1S/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3
InChIKeyQADKCMINPNJPLP-UHFFFAOYSA-N
XLogP2.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide (CID 583321) is 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2NCCc3ccccc32)cc1.
What is the InChIKey of 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide?
The InChIKey is QADKCMINPNJPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-17-16-5-3-2-4-14(16)10-11-18-17/h2-9,17-19H,10-12H2,1H3.
What are the key properties of 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide?
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide has a molecular weight of 316.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 583321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).