2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide

C29H28FN5O4S — CID 68508339

IUPAC2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O4S/c1-2-35(26-15-13-24(30)14-16-26)29(37)27(19-25-21-34(33-31-25)20-23-11-7-4-8-12-23)28(36)32-40(38,39)18-17-22-9-5-3-6-10-22/h3-18,21,27H,2,19-20H2,1H3,(H,32,36)
InChIKeyQSODLRPOHNBZRE-UHFFFAOYSA-N
MW561.64 g/mol
LogP3.79
Rot. Bonds11

About 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide

2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide (PubChem CID 68508339) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide.

Molecular Properties

Compound Name2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide
PubChem CID68508339
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide
SMILESCCN(C(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O4S/c1-2-35(26-15-13-24(30)14-16-26)29(37)27(19-25-21-34(33-31-25)20-23-11-7-4-8-12-23)28(36)32-40(38,39)18-17-22-9-5-3-6-10-22/h3-18,21,27H,2,19-20H2,1H3,(H,32,36)
InChIKeyQSODLRPOHNBZRE-UHFFFAOYSA-N
XLogP3.79
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide?
The IUPAC name of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide (CID 68508339) is 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide.
What is the SMILES notation for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide?
The canonical SMILES for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide is CCN(C(=O)C(Cc1cn(Cc2ccccc2)nn1)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide?
The InChIKey is QSODLRPOHNBZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-2-35(26-15-13-24(30)14-16-26)29(37)27(19-25-21-34(33-31-25)20-23-11-7-4-8-12-23)28(36)32-40(38,39)18-17-22-9-5-3-6-10-22/h3-18,21,27H,2,19-20H2,1H3,(H,32,36).
What are the key properties of 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide?
2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide has a molecular weight of 561.64 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)propanediamide is sourced from PubChem (CID 68508339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).