N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide

C33H28F2N2O5S — CID 23017414

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C33H28F2N2O5S/c34-30-13-12-29(20-31(30)35)43(39,40)37-33(38)14-11-26-10-8-24(22-42-28-6-3-16-36-21-28)19-32(26)41-17-15-23-7-9-25-4-1-2-5-27(25)18-23/h1-10,12-13,16,18-21H,11,14-15,17,22H2,(H,37,38)
InChIKeyLIBMRMOJDPGDBB-UHFFFAOYSA-N
MW602.66 g/mol
LogP6.15
Rot. Bonds12

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide (PubChem CID 23017414) has the molecular formula C33H28F2N2O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide
PubChem CID23017414
Molecular FormulaC33H28F2N2O5S
Molecular Weight602.66 g/mol
Exact Mass602.17
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C33H28F2N2O5S/c34-30-13-12-29(20-31(30)35)43(39,40)37-33(38)14-11-26-10-8-24(22-42-28-6-3-16-36-21-28)19-32(26)41-17-15-23-7-9-25-4-1-2-5-27(25)18-23/h1-10,12-13,16,18-21H,11,14-15,17,22H2,(H,37,38)
InChIKeyLIBMRMOJDPGDBB-UHFFFAOYSA-N
XLogP6.15
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide (CID 23017414) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide is O=C(CCc1ccc(COc2cccnc2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide?
The InChIKey is LIBMRMOJDPGDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N2O5S/c34-30-13-12-29(20-31(30)35)43(39,40)37-33(38)14-11-26-10-8-24(22-42-28-6-3-16-36-21-28)19-32(26)41-17-15-23-7-9-25-4-1-2-5-27(25)18-23/h1-10,12-13,16,18-21H,11,14-15,17,22H2,(H,37,38).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide has a molecular weight of 602.66 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyridin-3-yloxymethyl)phenyl]propanamide is sourced from PubChem (CID 23017414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).