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

C24H27Cl2FN2O4S — CID 169252242

IUPACN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCC2(F)CC(NS(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-23(2,18-10-16(14-28)22(21(26)11-18)32-9-8-25)17-4-6-20(7-5-17)33-15-24(27)12-19(13-24)29-34(3,30)31/h4-7,10-11,19,29H,8-9,12-13,15H2,1-3H3
InChIKeyYWLUZLGKMIUMMP-UHFFFAOYSA-N
MW529.46 g/mol
LogP4.95
Rot. Bonds10

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

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide (PubChem CID 169252242) has the molecular formula C24H27Cl2FN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide
PubChem CID169252242
Molecular FormulaC24H27Cl2FN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.11
IUPAC NameN-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide
SMILESCC(C)(c1ccc(OCC2(F)CC(NS(C)(=O)=O)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H27Cl2FN2O4S/c1-23(2,18-10-16(14-28)22(21(26)11-18)32-9-8-25)17-4-6-20(7-5-17)33-15-24(27)12-19(13-24)29-34(3,30)31/h4-7,10-11,19,29H,8-9,12-13,15H2,1-3H3
InChIKeyYWLUZLGKMIUMMP-UHFFFAOYSA-N
XLogP4.95
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-(3-Chloro-4-(2-chloroethoxy)-5-cyanophenyl)propan-2-yl)phenyl trifluoromethanesulfonate
CID 165368356
(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide
CID 166090972
N-[(E)-3-amino-4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-methylphenyl]propan-2-yl]phenoxy]-1-iminobut-2-en-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 168190442
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide
CID 169251813
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfinamide
CID 169252093
N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
CID 169252298
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-fluorophenyl]methanesulfonamide
CID 170356742
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-5,5-difluoropiperidin-3-yl]methanesulfonamide
CID 170396732
N-[3-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3,3-difluoropropyl]methanesulfonamide
CID 167608327
N-[(2R)-3-[4-[2-[3,5-dichloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl]methanesulfonamide
CID 132026932
N-[(2S)-3-[4-[2-[3,5-dichloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl]methanesulfonamide
CID 132026933
N-[(2S)-3-[4-[2-[3,5-dichloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-2-methylpropyl]methanesulfonamide
CID 132026935

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]-3-fluorocyclobutyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide (CID 169252242) is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide is CC(C)(c1ccc(OCC2(F)CC(NS(C)(=O)=O)C2)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]-3-fluorocyclobutyl]methanesulfonamide?
The InChIKey is YWLUZLGKMIUMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN2O4S/c1-23(2,18-10-16(14-28)22(21(26)11-18)32-9-8-25)17-4-6-20(7-5-17)33-15-24(27)12-19(13-24)29-34(3,30)31/h4-7,10-11,19,29H,8-9,12-13,15H2,1-3H3.
What are the key properties of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide?
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide has a molecular weight of 529.46 g/mol, XLogP of 4.95, 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]-3-fluorocyclobutyl]methanesulfonamide is sourced from PubChem (CID 169252242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).