[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate

C27H24N4O6S2 — CID 165013473

IUPAC[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H24N4O6S2/c1-3-30(38(33,34)22-12-8-20(2)9-13-22)26-17-29-27(25-7-5-4-6-24(25)26)31(18-37-19-32)39(35,36)23-14-10-21(16-28)11-15-23/h4-15,17,19H,3,18H2,1-2H3
InChIKeyVAVNTENANAAUSH-UHFFFAOYSA-N
MW564.65 g/mol
LogP3.96
Rot. Bonds10

About [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate

[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate (PubChem CID 165013473) has the molecular formula C27H24N4O6S2 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate.

Molecular Properties

Compound Name[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
PubChem CID165013473
Molecular FormulaC27H24N4O6S2
Molecular Weight564.65 g/mol
Exact Mass564.11
IUPAC Name[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H24N4O6S2/c1-3-30(38(33,34)22-12-8-20(2)9-13-22)26-17-29-27(25-7-5-4-6-24(25)26)31(18-37-19-32)39(35,36)23-14-10-21(16-28)11-15-23/h4-15,17,19H,3,18H2,1-2H3
InChIKeyVAVNTENANAAUSH-UHFFFAOYSA-N
XLogP3.96
TPSA137.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
CID 165013474
[[4-[(4-cyanophenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl formate
CID 158392305
[(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
[[4-[ethyl-[4-(2,2,2-trifluoroacetyl)phenyl]sulfonylamino]isoquinolin-1-yl]-(4-fluorophenyl)sulfonylamino]methyl formate
CID 160845218
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
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
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(trideuteriomethyl)amino]isoquinolin-1-yl]amino]acetic acid
CID 158071679
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335

Frequently Asked Questions

What is the IUPAC name of [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The IUPAC name of [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate (CID 165013473) is [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate.
What is the SMILES notation for [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The canonical SMILES for [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The InChIKey is VAVNTENANAAUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S2/c1-3-30(38(33,34)22-12-8-20(2)9-13-22)26-17-29-27(25-7-5-4-6-24(25)26)31(18-37-19-32)39(35,36)23-14-10-21(16-28)11-15-23/h4-15,17,19H,3,18H2,1-2H3.
What are the key properties of [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate has a molecular weight of 564.65 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate is sourced from PubChem (CID 165013473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).