4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide

C36H30F2N2O5S — CID 23017334

IUPAC4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide
SMILESN#Cc1cccc(OCc2ccc(CCCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H30F2N2O5S/c37-33-16-15-32(22-34(33)38)46(42,43)40-36(41)10-4-8-29-14-12-27(24-45-31-9-3-5-26(20-31)23-39)21-35(29)44-18-17-25-11-13-28-6-1-2-7-30(28)19-25/h1-3,5-7,9,11-16,19-22H,4,8,10,17-18,24H2,(H,40,41)
InChIKeyILBBWMZEJLDPKZ-UHFFFAOYSA-N
MW640.71 g/mol
LogP7.02
Rot. Bonds13

About 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide

4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide (PubChem CID 23017334) has the molecular formula C36H30F2N2O5S and a molecular weight of 640.71 g/mol. Its IUPAC name is 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound Name4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide
PubChem CID23017334
Molecular FormulaC36H30F2N2O5S
Molecular Weight640.71 g/mol
Exact Mass640.18
IUPAC Name4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide
SMILESN#Cc1cccc(OCc2ccc(CCCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C36H30F2N2O5S/c37-33-16-15-32(22-34(33)38)46(42,43)40-36(41)10-4-8-29-14-12-27(24-45-31-9-3-5-26(20-31)23-39)21-35(29)44-18-17-25-11-13-28-6-1-2-7-30(28)19-25/h1-3,5-7,9,11-16,19-22H,4,8,10,17-18,24H2,(H,40,41)
InChIKeyILBBWMZEJLDPKZ-UHFFFAOYSA-N
XLogP7.02
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide?
The IUPAC name of 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide (CID 23017334) is 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide.
What is the SMILES notation for 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide?
The canonical SMILES for 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide is N#Cc1cccc(OCc2ccc(CCCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCCc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide?
The InChIKey is ILBBWMZEJLDPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O5S/c37-33-16-15-32(22-34(33)38)46(42,43)40-36(41)10-4-8-29-14-12-27(24-45-31-9-3-5-26(20-31)23-39)21-35(29)44-18-17-25-11-13-28-6-1-2-7-30(28)19-25/h1-3,5-7,9,11-16,19-22H,4,8,10,17-18,24H2,(H,40,41).
What are the key properties of 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide?
4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide has a molecular weight of 640.71 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 23017334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).