tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate

C22H23FN2O4S — CID 71492223

IUPACtert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(Cc2ncc3ccccc3c2F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H23FN2O4S/c1-15-9-11-17(12-10-15)30(27,28)25(21(26)29-22(2,3)4)14-19-20(23)18-8-6-5-7-16(18)13-24-19/h5-13H,14H2,1-4H3
InChIKeyDBFGEZPPKCLGLZ-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 71492223) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID71492223
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Nametert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(Cc2ncc3ccccc3c2F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H23FN2O4S/c1-15-9-11-17(12-10-15)30(27,28)25(21(26)29-22(2,3)4)14-19-20(23)18-8-6-5-7-16(18)13-24-19/h5-13H,14H2,1-4H3
InChIKeyDBFGEZPPKCLGLZ-UHFFFAOYSA-N
XLogP4.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 71492223) is tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(Cc2ncc3ccccc3c2F)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is DBFGEZPPKCLGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-15-9-11-17(12-10-15)30(27,28)25(21(26)29-22(2,3)4)14-19-20(23)18-8-6-5-7-16(18)13-24-19/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 430.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoroisoquinolin-3-yl)methyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 71492223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).