2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

C23H24FN3O4S — CID 68510500

IUPAC2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)N(C(=O)C(CCC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4S/c1-17(2)27(20-12-10-19(24)11-13-20)23(29)21(9-6-15-25)22(28)26-32(30,31)16-14-18-7-4-3-5-8-18/h3-5,7-8,10-14,16-17,21H,6,9H2,1-2H3,(H,26,28)
InChIKeyPMEMKEBTFZUUMW-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.60
Rot. Bonds9

About 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide

2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (PubChem CID 68510500) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.

Molecular Properties

Compound Name2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
PubChem CID68510500
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide
SMILESCC(C)N(C(=O)C(CCC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O4S/c1-17(2)27(20-12-10-19(24)11-13-20)23(29)21(9-6-15-25)22(28)26-32(30,31)16-14-18-7-4-3-5-8-18/h3-5,7-8,10-14,16-17,21H,6,9H2,1-2H3,(H,26,28)
InChIKeyPMEMKEBTFZUUMW-UHFFFAOYSA-N
XLogP3.60
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The IUPAC name of 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide (CID 68510500) is 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide.
What is the SMILES notation for 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The canonical SMILES for 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is CC(C)N(C(=O)C(CCC#N)C(=O)NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
The InChIKey is PMEMKEBTFZUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-17(2)27(20-12-10-19(24)11-13-20)23(29)21(9-6-15-25)22(28)26-32(30,31)16-14-18-7-4-3-5-8-18/h3-5,7-8,10-14,16-17,21H,6,9H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide?
2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide has a molecular weight of 457.53 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-N-(4-fluorophenyl)-N'-(2-phenylethenylsulfonyl)-N-propan-2-ylpropanediamide is sourced from PubChem (CID 68510500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).