2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid

C27H18F6N4O6S2 — CID 139571174

IUPAC2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H18F6N4O6S2/c28-26(29,30)16-37(45(42,43)20-11-7-18(8-12-20)27(31,32)33)23-14-35-25(22-4-2-1-3-21(22)23)36(15-24(38)39)44(40,41)19-9-5-17(13-34)6-10-19/h1-12,14H,15-16H2,(H,38,39)
InChIKeyGECVXLVFUVNYNV-UHFFFAOYSA-N
MW672.59 g/mol
LogP5.16
Rot. Bonds9

About 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid

2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid (PubChem CID 139571174) has the molecular formula C27H18F6N4O6S2 and a molecular weight of 672.59 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
PubChem CID139571174
Molecular FormulaC27H18F6N4O6S2
Molecular Weight672.59 g/mol
Exact Mass672.06
IUPAC Name2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1
InChIInChI=1S/C27H18F6N4O6S2/c28-26(29,30)16-37(45(42,43)20-11-7-18(8-12-20)27(31,32)33)23-14-35-25(22-4-2-1-3-21(22)23)36(15-24(38)39)44(40,41)19-9-5-17(13-34)6-10-19/h1-12,14H,15-16H2,(H,38,39)
InChIKeyGECVXLVFUVNYNV-UHFFFAOYSA-N
XLogP5.16
TPSA148.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2,2,2-trifluoroacetyl)phenyl]sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139570918
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
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 158071679
[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
CID 158392305
[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
CID 165013474
[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165013473
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31807936
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-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-(N-[3,5-bis(trifluoromethyl)phenyl]sulfonylanilino)acetic acid
CID 1486690
(E)-N-[[2-[(4-cyanophenyl)sulfonyl-(2-hydroxyethyl)amino]phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 155524169

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?
The IUPAC name of 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid (CID 139571174) is 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid is N#Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ncc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?
The InChIKey is GECVXLVFUVNYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O6S2/c28-26(29,30)16-37(45(42,43)20-11-7-18(8-12-20)27(31,32)33)23-14-35-25(22-4-2-1-3-21(22)23)36(15-24(38)39)44(40,41)19-9-5-17(13-34)6-10-19/h1-12,14H,15-16H2,(H,38,39).
What are the key properties of 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid?
2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid has a molecular weight of 672.59 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid is sourced from PubChem (CID 139571174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).