ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate

C27H27N3O6S2 — CID 157339847

IUPACethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)25-17-28-27(24-8-6-5-7-23(24)25)29-37(32,33)21-13-9-19(2)10-14-21/h5-17H,4,18H2,1-3H3,(H,28,29)
InChIKeyIBBCKSRPXCPYTC-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.41
Rot. Bonds9

About ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate

ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate (PubChem CID 157339847) has the molecular formula C27H27N3O6S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
PubChem CID157339847
Molecular FormulaC27H27N3O6S2
Molecular Weight553.66 g/mol
Exact Mass553.13
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)25-17-28-27(24-8-6-5-7-23(24)25)29-37(32,33)21-13-9-19(2)10-14-21/h5-17H,4,18H2,1-3H3,(H,28,29)
InChIKeyIBBCKSRPXCPYTC-UHFFFAOYSA-N
XLogP4.41
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetate;2-[[1-[methyl-(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]-(4-methylphenyl)sulfonylamino]acetic acid
CID 159679912
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetate;2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 159394073
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
ethyl 2-(N-(4-acetamidophenyl)sulfonyl-2-fluoroanilino)acetate
CID 50889178
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126173663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate (CID 157339847) is ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate is CCOC(=O)CN(c1cnc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate?
The InChIKey is IBBCKSRPXCPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)25-17-28-27(24-8-6-5-7-23(24)25)29-37(32,33)21-13-9-19(2)10-14-21/h5-17H,4,18H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate?
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate has a molecular weight of 553.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate is sourced from PubChem (CID 157339847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).