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

C28H31N5O7S2 — CID 11758475

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C28H31N5O7S2/c1-4-39-25-15-19(8-11-24(25)40-17(2)3)26(32-20-9-10-23-18(14-20)12-13-31-27(23)29)28(34)33-42(37,38)22-7-5-6-21(16-22)41(30,35)36/h5-17,26,32H,4H2,1-3H3,(H2,29,31)(H,33,34)(H2,30,35,36)
InChIKeyOJQSHFQBQLMRKM-UHFFFAOYSA-N
MW613.72 g/mol
LogP3.31
Rot. Bonds11

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

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide (PubChem CID 11758475) has the molecular formula C28H31N5O7S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide
PubChem CID11758475
Molecular FormulaC28H31N5O7S2
Molecular Weight613.72 g/mol
Exact Mass613.17
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C28H31N5O7S2/c1-4-39-25-15-19(8-11-24(25)40-17(2)3)26(32-20-9-10-23-18(14-20)12-13-31-27(23)29)28(34)33-42(37,38)22-7-5-6-21(16-22)41(30,35)36/h5-17,26,32H,4H2,1-3H3,(H2,29,31)(H,33,34)(H2,30,35,36)
InChIKeyOJQSHFQBQLMRKM-UHFFFAOYSA-N
XLogP3.31
TPSA192.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-sulfamoylphenyl)sulfonylacetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide (CID 11758475) is 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=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-sulfamoylphenyl)sulfonylacetamide?
The InChIKey is OJQSHFQBQLMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7S2/c1-4-39-25-15-19(8-11-24(25)40-17(2)3)26(32-20-9-10-23-18(14-20)12-13-31-27(23)29)28(34)33-42(37,38)22-7-5-6-21(16-22)41(30,35)36/h5-17,26,32H,4H2,1-3H3,(H2,29,31)(H,33,34)(H2,30,35,36).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-sulfamoylphenyl)sulfonylacetamide has a molecular weight of 613.72 g/mol, XLogP of 3.31, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-sulfamoylphenyl)sulfonylacetamide is sourced from PubChem (CID 11758475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).