N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide

C26H25Cl2FN2O4S — CID 170356742

IUPACN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-13-18(15-30)25(22(28)14-20)34-12-11-27)19-7-9-21(10-8-19)35-16-17-5-4-6-23(24(17)29)31-36(3,32)33/h4-10,13-14,31H,11-12,16H2,1-3H3
InChIKeyLYENGWMAOMGQPI-UHFFFAOYSA-N
MW551.47 g/mol
LogP6.24
Rot. Bonds10

About N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 170356742) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
PubChem CID170356742
Molecular FormulaC26H25Cl2FN2O4S
Molecular Weight551.47 g/mol
Exact Mass550.09
IUPAC NameN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-13-18(15-30)25(22(28)14-20)34-12-11-27)19-7-9-21(10-8-19)35-16-17-5-4-6-23(24(17)29)31-36(3,32)33/h4-10,13-14,31H,11-12,16H2,1-3H3
InChIKeyLYENGWMAOMGQPI-UHFFFAOYSA-N
XLogP6.24
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.47
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (CID 170356742) is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is CC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is LYENGWMAOMGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-13-18(15-30)25(22(28)14-20)34-12-11-27)19-7-9-21(10-8-19)35-16-17-5-4-6-23(24(17)29)31-36(3,32)33/h4-10,13-14,31H,11-12,16H2,1-3H3.
What are the key properties of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 551.47 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 170356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).