[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate

C27H27N3O7S2 — CID 159862178

IUPAC[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O7S2/c1-4-29(38(32,33)22-13-9-20(2)10-14-22)26-17-28-27(25-8-6-5-7-24(25)26)30(18-37-19-31)39(34,35)23-15-11-21(36-3)12-16-23/h5-17,19H,4,18H2,1-3H3
InChIKeyNRHDCCNRXKPZKL-UHFFFAOYSA-N
MW569.66 g/mol
LogP4.09
Rot. Bonds11

About [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate

[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate (PubChem CID 159862178) has the molecular formula C27H27N3O7S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate.

Molecular Properties

Compound Name[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
PubChem CID159862178
Molecular FormulaC27H27N3O7S2
Molecular Weight569.66 g/mol
Exact Mass569.13
IUPAC Name[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate
SMILESCCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O7S2/c1-4-29(38(32,33)22-13-9-20(2)10-14-22)26-17-28-27(25-8-6-5-7-24(25)26)30(18-37-19-31)39(34,35)23-15-11-21(36-3)12-16-23/h5-17,19H,4,18H2,1-3H3
InChIKeyNRHDCCNRXKPZKL-UHFFFAOYSA-N
XLogP4.09
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.09
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-chlorophenyl)sulfonyl-[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]amino]methyl formate
CID 165027705
[(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-[(4-acetylphenyl)sulfonyl-ethylamino]isoquinolin-1-yl]-(4-cyanophenyl)sulfonylamino]methyl formate
CID 165013474
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-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-methylamino]isoquinolin-1-yl]amino]acetate
CID 139571145
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
ethyl 2-[(4-methylphenyl)sulfonyl-[1-[(4-methylphenyl)sulfonylamino]isoquinolin-4-yl]amino]acetate
CID 157339847

Frequently Asked Questions

What is the IUPAC name of [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate?
The IUPAC name of [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate (CID 159862178) is [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate.
What is the SMILES notation for [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate?
The canonical SMILES for [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate is CCN(c1cnc(N(COC=O)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate?
The InChIKey is NRHDCCNRXKPZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S2/c1-4-29(38(32,33)22-13-9-20(2)10-14-22)26-17-28-27(25-8-6-5-7-24(25)26)30(18-37-19-31)39(34,35)23-15-11-21(36-3)12-16-23/h5-17,19H,4,18H2,1-3H3.
What are the key properties of [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate?
[[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate has a molecular weight of 569.66 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[ethyl-(4-methylphenyl)sulfonylamino]isoquinolin-1-yl]-(4-methoxyphenyl)sulfonylamino]methyl formate is sourced from PubChem (CID 159862178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).