N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide

C28H22ClF2NO2S — CID 167200715

IUPACN-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESO=C(Cc1ccccc1Cl)Nc1ccc(COc2ccc(F)cc2F)c(SCc2ccccc2)c1
InChIInChI=1S/C28H22ClF2NO2S/c29-24-9-5-4-8-20(24)14-28(33)32-23-12-10-21(17-34-26-13-11-22(30)15-25(26)31)27(16-23)35-18-19-6-2-1-3-7-19/h1-13,15-16H,14,17-18H2,(H,32,33)
InChIKeyCLWUIFOJXXRZCM-UHFFFAOYSA-N
MW510.01 g/mol
LogP7.67
Rot. Bonds9

About N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide

N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide (PubChem CID 167200715) has the molecular formula C28H22ClF2NO2S and a molecular weight of 510.01 g/mol. Its IUPAC name is N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
PubChem CID167200715
Molecular FormulaC28H22ClF2NO2S
Molecular Weight510.01 g/mol
Exact Mass509.10
IUPAC NameN-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESO=C(Cc1ccccc1Cl)Nc1ccc(COc2ccc(F)cc2F)c(SCc2ccccc2)c1
InChIInChI=1S/C28H22ClF2NO2S/c29-24-9-5-4-8-20(24)14-28(33)32-23-12-10-21(17-34-26-13-11-22(30)15-25(26)31)27(16-23)35-18-19-6-2-1-3-7-19/h1-13,15-16H,14,17-18H2,(H,32,33)
InChIKeyCLWUIFOJXXRZCM-UHFFFAOYSA-N
XLogP7.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide (CID 167200715) is N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide is O=C(Cc1ccccc1Cl)Nc1ccc(COc2ccc(F)cc2F)c(SCc2ccccc2)c1.
What is the InChIKey of N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is CLWUIFOJXXRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2NO2S/c29-24-9-5-4-8-20(24)14-28(33)32-23-12-10-21(17-34-26-13-11-22(30)15-25(26)31)27(16-23)35-18-19-6-2-1-3-7-19/h1-13,15-16H,14,17-18H2,(H,32,33).
What are the key properties of N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 510.01 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 167200715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).