tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate

C19H24N4O5S — CID 144639151

IUPACtert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate
SMILESCC(CO)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O5S/c1-13(12-24)11-23(29(26,27)22-18(25)28-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13,24H,11-12H2,1-4H3,(H,22,25)
InChIKeyOXYFVXPMVHXFML-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate

tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate (PubChem CID 144639151) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate
PubChem CID144639151
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate
SMILESCC(CO)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O5S/c1-13(12-24)11-23(29(26,27)22-18(25)28-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13,24H,11-12H2,1-4H3,(H,22,25)
InChIKeyOXYFVXPMVHXFML-UHFFFAOYSA-N
XLogP2.31
TPSA132.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate (CID 144639151) is tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate is CC(CO)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate?
The InChIKey is OXYFVXPMVHXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-13(12-24)11-23(29(26,27)22-18(25)28-19(2,3)4)15-5-6-16-14(9-15)7-8-21-17(16)10-20/h5-9,13,24H,11-12H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate?
tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate is sourced from PubChem (CID 144639151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).