2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide

C28H30N4O6S — CID 10053298

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C28H30N4O6S/c1-4-37-25-15-19(8-11-24(25)38-17(2)3)26(28(34)32-39(35,36)22-7-5-6-21(33)16-22)31-20-9-10-23-18(14-20)12-13-30-27(23)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34)
InChIKeyNSKJHJNUMAJGCP-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.37
Rot. Bonds10

About 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide (PubChem CID 10053298) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide
PubChem CID10053298
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C
InChIInChI=1S/C28H30N4O6S/c1-4-37-25-15-19(8-11-24(25)38-17(2)3)26(28(34)32-39(35,36)22-7-5-6-21(33)16-22)31-20-9-10-23-18(14-20)12-13-30-27(23)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34)
InChIKeyNSKJHJNUMAJGCP-UHFFFAOYSA-N
XLogP4.37
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide (CID 10053298) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(O)c2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide?
The InChIKey is NSKJHJNUMAJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-4-37-25-15-19(8-11-24(25)38-17(2)3)26(28(34)32-39(35,36)22-7-5-6-21(33)16-22)31-20-9-10-23-18(14-20)12-13-30-27(23)29/h5-17,26,31,33H,4H2,1-3H3,(H2,29,30)(H,32,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide has a molecular weight of 550.64 g/mol, XLogP of 4.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide is sourced from PubChem (CID 10053298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).