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

C27H25F2N3O4S — CID 23017297

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N3O4S/c28-24-11-10-23(18-25(24)29)37(34,35)31-27(33)12-9-22-8-7-21(19-32-15-4-14-30-32)17-26(22)36-16-13-20-5-2-1-3-6-20/h1-8,10-11,14-15,17-18H,9,12-13,16,19H2,(H,31,33)
InChIKeyODDJYDFHXSKXHR-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.27
Rot. Bonds11

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

N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017297) has the molecular formula C27H25F2N3O4S and a molecular weight of 525.58 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017297
Molecular FormulaC27H25F2N3O4S
Molecular Weight525.58 g/mol
Exact Mass525.15
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N3O4S/c28-24-11-10-23(18-25(24)29)37(34,35)31-27(33)12-9-22-8-7-21(19-32-15-4-14-30-32)17-26(22)36-16-13-20-5-2-1-3-6-20/h1-8,10-11,14-15,17-18H,9,12-13,16,19H2,(H,31,33)
InChIKeyODDJYDFHXSKXHR-UHFFFAOYSA-N
XLogP4.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.27
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-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017297) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is ODDJYDFHXSKXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4S/c28-24-11-10-23(18-25(24)29)37(34,35)31-27(33)12-9-22-8-7-21(19-32-15-4-14-30-32)17-26(22)36-16-13-20-5-2-1-3-6-20/h1-8,10-11,14-15,17-18H,9,12-13,16,19H2,(H,31,33).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 525.58 g/mol, XLogP of 4.27, 11 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-phenylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).