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

C54H54N6O12S4 — CID 159679912

IUPACethyl 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
SMILESCCOC(=O)CN(c1cnc(N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N(C)c2ncc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H29N3O6S2.C26H25N3O6S2/c1-5-37-27(32)19-31(39(35,36)23-16-12-21(3)13-17-23)26-18-29-28(25-9-7-6-8-24(25)26)30(4)38(33,34)22-14-10-20(2)11-15-22;1-18-8-12-20(13-9-18)36(32,33)28(3)26-23-7-5-4-6-22(23)24(16-27-26)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h6-18H,5,19H2,1-4H3;4-16H,17H2,1-3H3,(H,30,31)
InChIKeyMVBURXRNEYMZRV-UHFFFAOYSA-N
MW1107.32 g/mol
LogP8.39
Rot. Bonds17

About 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

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 (PubChem CID 159679912) has the molecular formula C54H54N6O12S4 and a molecular weight of 1107.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159679912
Molecular FormulaC54H54N6O12S4
Molecular Weight1107.32 g/mol
Exact Mass1106.27
IUPAC Nameethyl 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
SMILESCCOC(=O)CN(c1cnc(N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N(C)c2ncc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1
InChIInChI=1S/C28H29N3O6S2.C26H25N3O6S2/c1-5-37-27(32)19-31(39(35,36)23-16-12-21(3)13-17-23)26-18-29-28(25-9-7-6-8-24(25)26)30(4)38(33,34)22-14-10-20(2)11-15-22;1-18-8-12-20(13-9-18)36(32,33)28(3)26-23-7-5-4-6-22(23)24(16-27-26)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h6-18H,5,19H2,1-4H3;4-16H,17H2,1-3H3,(H,30,31)
InChIKeyMVBURXRNEYMZRV-UHFFFAOYSA-N
XLogP8.39
TPSA238.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.32
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 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-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
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
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 158071679
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
ethyl 2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50895722
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[(4-acetamidophenyl)sulfonyl-[4-[(2-ethoxy-2-oxoethyl)-[4-(3-phenylcyclopentyl)phenyl]sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 167095801
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
2-[(4-fluorophenyl)sulfonyl-[4-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-(2,2,2-trifluoroethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 139571142
[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165027705
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN(c1cnc(N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.Cc1ccc(S(=O)(=O)N(C)c2ncc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MVBURXRNEYMZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S2.C26H25N3O6S2/c1-5-37-27(32)19-31(39(35,36)23-16-12-21(3)13-17-23)26-18-29-28(25-9-7-6-8-24(25)26)30(4)38(33,34)22-14-10-20(2)11-15-22;1-18-8-12-20(13-9-18)36(32,33)28(3)26-23-7-5-4-6-22(23)24(16-27-26)29(17-25(30)31)37(34,35)21-14-10-19(2)11-15-21/h6-18H,5,19H2,1-4H3;4-16H,17H2,1-3H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 1107.32 g/mol, XLogP of 8.39, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159679912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).