2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C28H31N5O5S — CID 10460210

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIInChI=1S/C28H31N5O5S/c1-4-37-25-16-19(5-12-24(25)38-17(2)3)26(28(34)33-39(35,36)22-9-6-20(29)7-10-22)32-21-8-11-23-18(15-21)13-14-31-27(23)30/h5-17,26,32H,4,29H2,1-3H3,(H2,30,31)(H,33,34)
InChIKeySHLMUWKQBCZQDG-UHFFFAOYSA-N
MW549.65 g/mol
LogP4.24
Rot. Bonds10

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 10460210) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID10460210
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C
InChIInChI=1S/C28H31N5O5S/c1-4-37-25-16-19(5-12-24(25)38-17(2)3)26(28(34)33-39(35,36)22-9-6-20(29)7-10-22)32-21-8-11-23-18(15-21)13-14-31-27(23)30/h5-17,26,32H,4,29H2,1-3H3,(H2,30,31)(H,33,34)
InChIKeySHLMUWKQBCZQDG-UHFFFAOYSA-N
XLogP4.24
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 10460210) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccc(N)cc2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is SHLMUWKQBCZQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-4-37-25-16-19(5-12-24(25)38-17(2)3)26(28(34)33-39(35,36)22-9-6-20(29)7-10-22)32-21-8-11-23-18(15-21)13-14-31-27(23)30/h5-17,26,32H,4,29H2,1-3H3,(H2,30,31)(H,33,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 549.65 g/mol, XLogP of 4.24, 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]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 10460210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).