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

C26H24ClN3O6S2 — CID 165027705

IUPAC[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24ClN3O6S2/c1-3-29(37(32,33)21-12-8-19(2)9-13-21)25-16-28-26(24-7-5-4-6-23(24)25)30(17-36-18-31)38(34,35)22-14-10-20(27)11-15-22/h4-16,18H,3,17H2,1-2H3
InChIKeyJTSGVKPNXHYQKW-UHFFFAOYSA-N
MW574.08 g/mol
LogP4.74
Rot. Bonds10

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

[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate (PubChem CID 165027705) has the molecular formula C26H24ClN3O6S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate.

Molecular Properties

Compound Name[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
PubChem CID165027705
Molecular FormulaC26H24ClN3O6S2
Molecular Weight574.08 g/mol
Exact Mass573.08
IUPAC Name[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24ClN3O6S2/c1-3-29(37(32,33)21-12-8-19(2)9-13-21)25-16-28-26(24-7-5-4-6-23(24)25)30(17-36-18-31)38(34,35)22-14-10-20(27)11-15-22/h4-16,18H,3,17H2,1-2H3
InChIKeyJTSGVKPNXHYQKW-UHFFFAOYSA-N
XLogP4.74
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.08
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
CID 159862178
[(4-cyanophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165013473
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
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
4-chloro-N-ethyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzenesulfonamide
CID 15541218
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
ethyl 2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetate;2-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]acetic acid
CID 159394073

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The IUPAC name of [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate (CID 165027705) is [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate.
What is the SMILES notation for [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The canonical SMILES for [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
The InChIKey is JTSGVKPNXHYQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O6S2/c1-3-29(37(32,33)21-12-8-19(2)9-13-21)25-16-28-26(24-7-5-4-6-23(24)25)30(17-36-18-31)38(34,35)22-14-10-20(27)11-15-22/h4-16,18H,3,17H2,1-2H3.
What are the key properties of [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate?
[(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate has a molecular weight of 574.08 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate is sourced from PubChem (CID 165027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).