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

C35H28F2N2O6S — CID 23017094

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCC(O)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C35H28F2N2O6S/c36-31-14-13-30(19-32(31)37)46(42,43)39-35(41)15-12-26-9-8-24(21-44-29-7-3-4-23(16-29)20-38)17-34(26)45-22-33(40)28-11-10-25-5-1-2-6-27(25)18-28/h1-11,13-14,16-19,33,40H,12,15,21-22H2,(H,39,41)
InChIKeyRGGIWLFQJAXHQH-UHFFFAOYSA-N
MW642.68 g/mol
LogP6.12
Rot. Bonds12

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

3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide (PubChem CID 23017094) has the molecular formula C35H28F2N2O6S and a molecular weight of 642.68 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
PubChem CID23017094
Molecular FormulaC35H28F2N2O6S
Molecular Weight642.68 g/mol
Exact Mass642.16
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCC(O)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C35H28F2N2O6S/c36-31-14-13-30(19-32(31)37)46(42,43)39-35(41)15-12-26-9-8-24(21-44-29-7-3-4-23(16-29)20-38)17-34(26)45-22-33(40)28-11-10-25-5-1-2-6-27(25)18-28/h1-11,13-14,16-19,33,40H,12,15,21-22H2,(H,39,41)
InChIKeyRGGIWLFQJAXHQH-UHFFFAOYSA-N
XLogP6.12
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 69460171
CID 69460171
4-[4-[(3-cyanophenoxy)methyl]-2-(2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylbutanamide
CID 23017334
3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
CID 23017407
N-[2-[2-[3-[(3,4-difluorophenyl)sulfonylamino]-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23016738
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775
3-[(2R)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
CID 58327091
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017532
3-[2-[4-[(3-chloro-4-cyclopropylphenyl)methoxy]phenyl]-2-hydroxyethoxy]-4-fluorobenzonitrile
CID 90744700
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide (CID 23017094) is 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide is N#Cc1cccc(OCc2ccc(CCC(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c(OCC(O)c3ccc4ccccc4c3)c2)c1.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide?
The InChIKey is RGGIWLFQJAXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N2O6S/c36-31-14-13-30(19-32(31)37)46(42,43)39-35(41)15-12-26-9-8-24(21-44-29-7-3-4-23(16-29)20-38)17-34(26)45-22-33(40)28-11-10-25-5-1-2-6-27(25)18-28/h1-11,13-14,16-19,33,40H,12,15,21-22H2,(H,39,41).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide?
3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide has a molecular weight of 642.68 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-(2-hydroxy-2-naphthalen-2-ylethoxy)phenyl]-N-(3,4-difluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 23017094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).