4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C23H30N2O3S — CID 16943892

IUPAC4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C23H30N2O3S/c1-16(2)22(26)25-13-12-17-6-9-20(14-18(17)15-25)24-29(27,28)21-10-7-19(8-11-21)23(3,4)5/h6-11,14,16,24H,12-13,15H2,1-5H3
InChIKeyVDJVSRCALNLJKZ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.33
Rot. Bonds4

About 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16943892) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16943892
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C23H30N2O3S/c1-16(2)22(26)25-13-12-17-6-9-20(14-18(17)15-25)24-29(27,28)21-10-7-19(8-11-21)23(3,4)5/h6-11,14,16,24H,12-13,15H2,1-5H3
InChIKeyVDJVSRCALNLJKZ-UHFFFAOYSA-N
XLogP4.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16943892) is 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2C1.
What is the InChIKey of 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is VDJVSRCALNLJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)22(26)25-13-12-17-6-9-20(14-18(17)15-25)24-29(27,28)21-10-7-19(8-11-21)23(3,4)5/h6-11,14,16,24H,12-13,15H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 414.57 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16943892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).