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

C52H50N6O12S4 — CID 159394073

IUPACethyl 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
SMILESCCOC(=O)CN(c1ncc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O6S2.C25H23N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)27-24-8-6-5-7-23(24)25(17-28-27)29-37(32,33)21-13-9-19(2)10-14-21;1-17-7-11-19(12-8-17)35(31,32)27-23-15-26-25(22-6-4-3-5-21(22)23)28(16-24(29)30)36(33,34)20-13-9-18(2)10-14-20/h5-17,29H,4,18H2,1-3H3;3-15,27H,16H2,1-2H3,(H,29,30)
InChIKeyLMMJYQOFJQTPOZ-UHFFFAOYSA-N
MW1079.27 g/mol
LogP8.34
Rot. Bonds17

About 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

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 (PubChem CID 159394073) has the molecular formula C52H50N6O12S4 and a molecular weight of 1079.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159394073
Molecular FormulaC52H50N6O12S4
Molecular Weight1079.27 g/mol
Exact Mass1078.24
IUPAC Nameethyl 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
SMILESCCOC(=O)CN(c1ncc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O6S2.C25H23N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)27-24-8-6-5-7-23(24)25(17-28-27)29-37(32,33)21-13-9-19(2)10-14-21;1-17-7-11-19(12-8-17)35(31,32)27-23-15-26-25(22-6-4-3-5-21(22)23)28(16-24(29)30)36(33,34)20-13-9-18(2)10-14-20/h5-17,29H,4,18H2,1-3H3;3-15,27H,16H2,1-2H3,(H,29,30)
InChIKeyLMMJYQOFJQTPOZ-UHFFFAOYSA-N
XLogP8.34
TPSA256.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.27
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 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-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 158071679
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
ethyl 2-[(4-methylphenyl)sulfonyl-(2-oxopropyl)amino]acetate
CID 42874720
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
4-methyl-N-(4-propylquinolin-3-yl)benzenesulfonamide
CID 164678226
ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate
CID 132528762
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43881129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN(c1ncc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)Nc2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is LMMJYQOFJQTPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S2.C25H23N3O6S2/c1-4-36-26(31)18-30(38(34,35)22-15-11-20(3)12-16-22)27-24-8-6-5-7-23(24)25(17-28-27)29-37(32,33)21-13-9-19(2)10-14-21;1-17-7-11-19(12-8-17)35(31,32)27-23-15-26-25(22-6-4-3-5-21(22)23)28(16-24(29)30)36(33,34)20-13-9-18(2)10-14-20/h5-17,29H,4,18H2,1-3H3;3-15,27H,16H2,1-2H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 1079.27 g/mol, XLogP of 8.34, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159394073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).