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

C26H25Cl2FN2O4S — CID 169252298

IUPACN-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccc(F)c(NS(C)(=O)=O)c2)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)34-11-10-27)19-5-7-21(8-6-19)35-16-17-4-9-23(29)24(12-17)31-36(3,32)33/h4-9,12-14,31H,10-11,16H2,1-3H3
InChIKeyOITXCQJQHUOTOT-UHFFFAOYSA-N
MW551.47 g/mol
LogP6.24
Rot. Bonds10

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

N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (PubChem CID 169252298) has the molecular formula C26H25Cl2FN2O4S and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
PubChem CID169252298
Molecular FormulaC26H25Cl2FN2O4S
Molecular Weight551.47 g/mol
Exact Mass550.09
IUPAC NameN-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccc(F)c(NS(C)(=O)=O)c2)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)34-11-10-27)19-5-7-21(8-6-19)35-16-17-4-9-23(29)24(12-17)31-36(3,32)33/h4-9,12-14,31H,10-11,16H2,1-3H3
InChIKeyOITXCQJQHUOTOT-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-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide (CID 169252298) is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is CC(C)(c1ccc(OCc2ccc(F)c(NS(C)(=O)=O)c2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is OITXCQJQHUOTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-13-18(15-30)25(22(28)14-20)34-11-10-27)19-5-7-21(8-6-19)35-16-17-4-9-23(29)24(12-17)31-36(3,32)33/h4-9,12-14,31H,10-11,16H2,1-3H3.
What are the key properties of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide?
N-[5-[[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-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 169252298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).