[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate

C27H21F3N4O7S2 — CID 158392305

IUPAC[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H21F3N4O7S2/c1-2-33(42(36,37)21-11-7-19(15-31)8-12-21)25-16-32-26(24-6-4-3-5-23(24)25)34(17-40-18-35)43(38,39)22-13-9-20(10-14-22)41-27(28,29)30/h3-14,16,18H,2,17H2,1H3
InChIKeyGXCOCWFKGDLHBN-UHFFFAOYSA-N
MW634.61 g/mol
LogP4.55
Rot. Bonds11

About [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate

[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate (PubChem CID 158392305) has the molecular formula C27H21F3N4O7S2 and a molecular weight of 634.61 g/mol. Its IUPAC name is [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate.

Molecular Properties

Compound Name[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
PubChem CID158392305
Molecular FormulaC27H21F3N4O7S2
Molecular Weight634.61 g/mol
Exact Mass634.08
IUPAC Name[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H21F3N4O7S2/c1-2-33(42(36,37)21-11-7-19(15-31)8-12-21)25-16-32-26(24-6-4-3-5-23(24)25)34(17-40-18-35)43(38,39)22-13-9-20(10-14-22)41-27(28,29)30/h3-14,16,18H,2,17H2,1H3
InChIKeyGXCOCWFKGDLHBN-UHFFFAOYSA-N
XLogP4.55
TPSA146.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165013473
[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
CID 165013474
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate
CID 160845218
[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165027705
bis(carbon dioxide);4-fluoro-N-[1-[(4-fluorophenyl)sulfonyl-propylamino]isoquinolin-4-yl]-N-propylbenzenesulfonamide;[(4-fluorophenyl)sulfonyl-[1-[(4-fluorophenyl)sulfonyl-(formyloxymethyl)amino]isoquinolin-4-yl]amino]methyl formate
CID 158532091
2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139571174
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
N,N-bis(prop-2-enyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154273

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate?
The IUPAC name of [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate (CID 158392305) is [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate.
What is the SMILES notation for [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate?
The canonical SMILES for [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc12)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate?
The InChIKey is GXCOCWFKGDLHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O7S2/c1-2-33(42(36,37)21-11-7-19(15-31)8-12-21)25-16-32-26(24-6-4-3-5-23(24)25)34(17-40-18-35)43(38,39)22-13-9-20(10-14-22)41-27(28,29)30/h3-14,16,18H,2,17H2,1H3.
What are the key properties of [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate?
[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate has a molecular weight of 634.61 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate is sourced from PubChem (CID 158392305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).