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

C29H32N4O5S — CID 10415115

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O5S/c1-5-37-26-17-21(8-13-25(26)38-18(2)3)27(29(34)33-39(35,36)23-10-6-19(4)7-11-23)32-22-9-12-24-20(16-22)14-15-31-28(24)30/h6-18,27,32H,5H2,1-4H3,(H2,30,31)(H,33,34)
InChIKeyJMQSBZFTYXIKKK-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.97
Rot. Bonds10

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

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 10415115) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID10415115
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O5S/c1-5-37-26-17-21(8-13-25(26)38-18(2)3)27(29(34)33-39(35,36)23-10-6-19(4)7-11-23)32-22-9-12-24-20(16-22)14-15-31-28(24)30/h6-18,27,32H,5H2,1-4H3,(H2,30,31)(H,33,34)
InChIKeyJMQSBZFTYXIKKK-UHFFFAOYSA-N
XLogP4.97
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide (CID 10415115) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is JMQSBZFTYXIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-5-37-26-17-21(8-13-25(26)38-18(2)3)27(29(34)33-39(35,36)23-10-6-19(4)7-11-23)32-22-9-12-24-20(16-22)14-15-31-28(24)30/h6-18,27,32H,5H2,1-4H3,(H2,30,31)(H,33,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 548.67 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 10415115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).