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

C27H25F2N3O5S — CID 23016842

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N3O5S/c28-24-11-10-23(18-25(24)29)38(34,35)31-27(33)12-9-21-8-7-20(19-32-14-4-13-30-32)17-26(21)37-16-15-36-22-5-2-1-3-6-22/h1-8,10-11,13-14,17-18H,9,12,15-16,19H2,(H,31,33)
InChIKeyOMDGJDQUQYVXBQ-UHFFFAOYSA-N
MW541.58 g/mol
LogP4.11
Rot. Bonds12

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

N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23016842) has the molecular formula C27H25F2N3O5S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23016842
Molecular FormulaC27H25F2N3O5S
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C27H25F2N3O5S/c28-24-11-10-23(18-25(24)29)38(34,35)31-27(33)12-9-21-8-7-20(19-32-14-4-13-30-32)17-26(21)37-16-15-36-22-5-2-1-3-6-22/h1-8,10-11,13-14,17-18H,9,12,15-16,19H2,(H,31,33)
InChIKeyOMDGJDQUQYVXBQ-UHFFFAOYSA-N
XLogP4.11
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23016842) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCOc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is OMDGJDQUQYVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O5S/c28-24-11-10-23(18-25(24)29)38(34,35)31-27(33)12-9-21-8-7-20(19-32-14-4-13-30-32)17-26(21)37-16-15-36-22-5-2-1-3-6-22/h1-8,10-11,13-14,17-18H,9,12,15-16,19H2,(H,31,33).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 541.58 g/mol, XLogP of 4.11, 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-phenoxyethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23016842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).