N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C28H28F2N4O4S — CID 23017255

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C28H28F2N4O4S/c1-33(23-6-3-2-4-7-23)16-17-38-27-18-21(20-34-15-5-14-31-34)8-9-22(27)10-13-28(35)32-39(36,37)24-11-12-25(29)26(30)19-24/h2-9,11-12,14-15,18-19H,10,13,16-17,20H2,1H3,(H,32,35)
InChIKeyZWOPMKWUZFDTBT-UHFFFAOYSA-N
MW554.62 g/mol
LogP4.16
Rot. Bonds12

About N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017255) has the molecular formula C28H28F2N4O4S and a molecular weight of 554.62 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017255
Molecular FormulaC28H28F2N4O4S
Molecular Weight554.62 g/mol
Exact Mass554.18
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C28H28F2N4O4S/c1-33(23-6-3-2-4-7-23)16-17-38-27-18-21(20-34-15-5-14-31-34)8-9-22(27)10-13-28(35)32-39(36,37)24-11-12-25(29)26(30)19-24/h2-9,11-12,14-15,18-19H,10,13,16-17,20H2,1H3,(H,32,35)
InChIKeyZWOPMKWUZFDTBT-UHFFFAOYSA-N
XLogP4.16
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017255) is N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide is CN(CCOc1cc(Cn2cccn2)ccc1CCC(=O)NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is ZWOPMKWUZFDTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4S/c1-33(23-6-3-2-4-7-23)16-17-38-27-18-21(20-34-15-5-14-31-34)8-9-22(27)10-13-28(35)32-39(36,37)24-11-12-25(29)26(30)19-24/h2-9,11-12,14-15,18-19H,10,13,16-17,20H2,1H3,(H,32,35).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 554.62 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-[2-(N-methylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).