ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate

C28H29N3O8S2 — CID 139571145

IUPACethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
SMILESCCOC(=O)CN(c1ncc(N(C)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H29N3O8S2/c1-5-39-27(32)19-31(41(35,36)23-16-12-21(38-4)13-17-23)28-25-9-7-6-8-24(25)26(18-29-28)30(2)40(33,34)22-14-10-20(37-3)11-15-22/h6-18H,5,19H2,1-4H3
InChIKeySNQQGVKNYWWWQA-UHFFFAOYSA-N
MW599.69 g/mol
LogP3.84
Rot. Bonds11

About ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate

ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate (PubChem CID 139571145) has the molecular formula C28H29N3O8S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
PubChem CID139571145
Molecular FormulaC28H29N3O8S2
Molecular Weight599.69 g/mol
Exact Mass599.14
IUPAC Nameethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
SMILESCCOC(=O)CN(c1ncc(N(C)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H29N3O8S2/c1-5-39-27(32)19-31(41(35,36)23-16-12-21(38-4)13-17-23)28-25-9-7-6-8-24(25)26(18-29-28)30(2)40(33,34)22-14-10-20(37-3)11-15-22/h6-18H,5,19H2,1-4H3
InChIKeySNQQGVKNYWWWQA-UHFFFAOYSA-N
XLogP3.84
TPSA132.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
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
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 158071679
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
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)-naphthalen-1-ylsulfonylamino]naphthalen-1-yl]-naphthalen-1-ylsulfonylamino]acetate
CID 154998105
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate (CID 139571145) is ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate is CCOC(=O)CN(c1ncc(N(C)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate?
The InChIKey is SNQQGVKNYWWWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O8S2/c1-5-39-27(32)19-31(41(35,36)23-16-12-21(38-4)13-17-23)28-25-9-7-6-8-24(25)26(18-29-28)30(2)40(33,34)22-14-10-20(37-3)11-15-22/h6-18H,5,19H2,1-4H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate?
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate has a molecular weight of 599.69 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate is sourced from PubChem (CID 139571145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).