N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide

C25H18Cl2FN3O4S — CID 169252265

IUPACN-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2c1F
InChIInChI=1S/C25H18Cl2FN3O4S/c1-36(32,33)31-25-23(28)21-7-4-16(10-18(21)14-30-25)15-2-5-19(6-3-15)35-20-11-17(13-29)24(22(27)12-20)34-9-8-26/h2-7,10-12,14H,8-9H2,1H3,(H,30,31)
InChIKeyNSGZSQUNULTHNQ-UHFFFAOYSA-N
MW546.41 g/mol
LogP6.35
Rot. Bonds8

About N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide

N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide (PubChem CID 169252265) has the molecular formula C25H18Cl2FN3O4S and a molecular weight of 546.41 g/mol. Its IUPAC name is N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide
PubChem CID169252265
Molecular FormulaC25H18Cl2FN3O4S
Molecular Weight546.41 g/mol
Exact Mass545.04
IUPAC NameN-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2c1F
InChIInChI=1S/C25H18Cl2FN3O4S/c1-36(32,33)31-25-23(28)21-7-4-16(10-18(21)14-30-25)15-2-5-19(6-3-15)35-20-11-17(13-29)24(22(27)12-20)34-9-8-26/h2-7,10-12,14H,8-9H2,1H3,(H,30,31)
InChIKeyNSGZSQUNULTHNQ-UHFFFAOYSA-N
XLogP6.35
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide (CID 169252265) is N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ncc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2c1F.
What is the InChIKey of N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide?
The InChIKey is NSGZSQUNULTHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2FN3O4S/c1-36(32,33)31-25-23(28)21-7-4-16(10-18(21)14-30-25)15-2-5-19(6-3-15)35-20-11-17(13-29)24(22(27)12-20)34-9-8-26/h2-7,10-12,14H,8-9H2,1H3,(H,30,31).
What are the key properties of N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide?
N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide has a molecular weight of 546.41 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenoxy]phenyl]-4-fluoroisoquinolin-3-yl]methanesulfonamide is sourced from PubChem (CID 169252265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).