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

C28H24N4O7S2 — CID 165013474

IUPAC[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C28H24N4O7S2/c1-3-31(40(35,36)24-14-10-22(11-15-24)20(2)34)27-17-30-28(26-7-5-4-6-25(26)27)32(18-39-19-33)41(37,38)23-12-8-21(16-29)9-13-23/h4-15,17,19H,3,18H2,1-2H3
InChIKeyDRNGINRBVYYVBD-UHFFFAOYSA-N
MW592.66 g/mol
LogP3.85
Rot. Bonds11

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

[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate (PubChem CID 165013474) has the molecular formula C28H24N4O7S2 and a molecular weight of 592.66 g/mol. Its IUPAC name is [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate.

Molecular Properties

Compound Name[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
PubChem CID165013474
Molecular FormulaC28H24N4O7S2
Molecular Weight592.66 g/mol
Exact Mass592.11
IUPAC Name[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C28H24N4O7S2/c1-3-31(40(35,36)24-14-10-22(11-15-24)20(2)34)27-17-30-28(26-7-5-4-6-25(26)27)32(18-39-19-33)41(37,38)23-12-8-21(16-29)9-13-23/h4-15,17,19H,3,18H2,1-2H3
InChIKeyDRNGINRBVYYVBD-UHFFFAOYSA-N
XLogP3.85
TPSA154.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 53.85
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'}

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Related Compounds

[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165013473
[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
CID 158392305
[[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
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
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
4-acetyl-N-ethyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3781251
2-[(4-cyanophenyl)sulfonyl-[4-[2,2,2-trifluoroethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 139571174
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetate
CID 158071680
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

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate?
The IUPAC name of [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate (CID 165013474) is [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate.
What is the SMILES notation for [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate?
The canonical SMILES for [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate?
The InChIKey is DRNGINRBVYYVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7S2/c1-3-31(40(35,36)24-14-10-22(11-15-24)20(2)34)27-17-30-28(26-7-5-4-6-25(26)27)32(18-39-19-33)41(37,38)23-12-8-21(16-29)9-13-23/h4-15,17,19H,3,18H2,1-2H3.
What are the key properties of [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate?
[[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate has a molecular weight of 592.66 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate is sourced from PubChem (CID 165013474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).