2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

C30H28F2N4O4S — CID 68510291

IUPAC2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1cnn(Cc2ccc(F)cc2F)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H28F2N4O4S/c1-2-36(26-11-7-4-8-12-26)30(38)27(29(37)34-41(39,40)16-15-22-9-5-3-6-10-22)17-23-19-33-35(20-23)21-24-13-14-25(31)18-28(24)32/h3-16,18-20,27H,2,17,21H2,1H3,(H,34,37)
InChIKeyBLQJQVHNZZATMG-UHFFFAOYSA-N
MW578.64 g/mol
LogP4.54
Rot. Bonds11

About 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide

2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (PubChem CID 68510291) has the molecular formula C30H28F2N4O4S and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.

Molecular Properties

Compound Name2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
PubChem CID68510291
Molecular FormulaC30H28F2N4O4S
Molecular Weight578.64 g/mol
Exact Mass578.18
IUPAC Name2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1cnn(Cc2ccc(F)cc2F)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C30H28F2N4O4S/c1-2-36(26-11-7-4-8-12-26)30(38)27(29(37)34-41(39,40)16-15-22-9-5-3-6-10-22)17-23-19-33-35(20-23)21-24-13-14-25(31)18-28(24)32/h3-16,18-20,27H,2,17,21H2,1H3,(H,34,37)
InChIKeyBLQJQVHNZZATMG-UHFFFAOYSA-N
XLogP4.54
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The IUPAC name of 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide (CID 68510291) is 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide.
What is the SMILES notation for 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The canonical SMILES for 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is CCN(C(=O)C(Cc1cnn(Cc2ccc(F)cc2F)c1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
The InChIKey is BLQJQVHNZZATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O4S/c1-2-36(26-11-7-4-8-12-26)30(38)27(29(37)34-41(39,40)16-15-22-9-5-3-6-10-22)17-23-19-33-35(20-23)21-24-13-14-25(31)18-28(24)32/h3-16,18-20,27H,2,17,21H2,1H3,(H,34,37).
What are the key properties of 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide?
2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide has a molecular weight of 578.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide is sourced from PubChem (CID 68510291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).