ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate

C29H28F3N3O8S2 — CID 156633752

IUPACethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate
SMILESCCOC(=O)CN(c1ncc(S(=O)(=O)Nc2ccc(CC(F)(F)F)cc2OC)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H28F3N3O8S2/c1-4-43-27(36)18-35(45(39,40)21-12-10-20(41-2)11-13-21)28-23-8-6-5-7-22(23)26(17-33-28)44(37,38)34-24-14-9-19(15-25(24)42-3)16-29(30,31)32/h5-15,17,34H,4,16,18H2,1-3H3
InChIKeyJRBSECKOYVTBGS-UHFFFAOYSA-N
MW667.68 g/mol
LogP4.92
Rot. Bonds12

About ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate

ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate (PubChem CID 156633752) has the molecular formula C29H28F3N3O8S2 and a molecular weight of 667.68 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate
PubChem CID156633752
Molecular FormulaC29H28F3N3O8S2
Molecular Weight667.68 g/mol
Exact Mass667.13
IUPAC Nameethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate
SMILESCCOC(=O)CN(c1ncc(S(=O)(=O)Nc2ccc(CC(F)(F)F)cc2OC)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H28F3N3O8S2/c1-4-43-27(36)18-35(45(39,40)21-12-10-20(41-2)11-13-21)28-23-8-6-5-7-22(23)26(17-33-28)44(37,38)34-24-14-9-19(15-25(24)42-3)16-29(30,31)32/h5-15,17,34H,4,16,18H2,1-3H3
InChIKeyJRBSECKOYVTBGS-UHFFFAOYSA-N
XLogP4.92
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate (CID 156633752) is ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate is CCOC(=O)CN(c1ncc(S(=O)(=O)Nc2ccc(CC(F)(F)F)cc2OC)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate?
The InChIKey is JRBSECKOYVTBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O8S2/c1-4-43-27(36)18-35(45(39,40)21-12-10-20(41-2)11-13-21)28-23-8-6-5-7-22(23)26(17-33-28)44(37,38)34-24-14-9-19(15-25(24)42-3)16-29(30,31)32/h5-15,17,34H,4,16,18H2,1-3H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate?
ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate has a molecular weight of 667.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]sulfamoyl]isoquinolin-1-yl]amino]acetate is sourced from PubChem (CID 156633752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).