N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

C44H50N4O11S2 — CID 162394475

IUPACN-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3
InChIKeyVGOFJMULWAVDMV-UHFFFAOYSA-N
MW875.03 g/mol
LogP5.76
Rot. Bonds22

About N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide

N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (PubChem CID 162394475) has the molecular formula C44H50N4O11S2 and a molecular weight of 875.03 g/mol. Its IUPAC name is N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
PubChem CID162394475
Molecular FormulaC44H50N4O11S2
Molecular Weight875.03 g/mol
Exact Mass874.29
IUPAC NameN-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1
InChIInChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3
InChIKeyVGOFJMULWAVDMV-UHFFFAOYSA-N
XLogP5.76
TPSA182.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide (CID 162394475) is N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(OCCOCCOCCOCCOc2ccc(NS(=O)(=O)CC)cc2-c2cn(C)c(=O)c3ccccc23)c(-c2cn(C)c(=O)c3ccccc23)c1.
What is the InChIKey of N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is VGOFJMULWAVDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3.
What are the key properties of N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide?
N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 875.03 g/mol, XLogP of 5.76, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[2-[2-[4-(ethylsulfonylamino)-2-(2-methyl-1-oxoisoquinolin-4-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 162394475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).