N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C15H19Cl2N3O4S — CID 142627821

IUPACN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCON=C(CNC(=O)C1CCCN1S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O4S/c1-24-19-13(11-6-5-10(16)8-12(11)17)9-18-15(21)14-4-3-7-20(14)25(2,22)23/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,21)
InChIKeyRJBUCNSRHOAIKQ-UHFFFAOYSA-N
MW408.31 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 142627821) has the molecular formula C15H19Cl2N3O4S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID142627821
Molecular FormulaC15H19Cl2N3O4S
Molecular Weight408.31 g/mol
Exact Mass407.05
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCON=C(CNC(=O)C1CCCN1S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O4S/c1-24-19-13(11-6-5-10(16)8-12(11)17)9-18-15(21)14-4-3-7-20(14)25(2,22)23/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,21)
InChIKeyRJBUCNSRHOAIKQ-UHFFFAOYSA-N
XLogP1.88
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 142627821) is N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CON=C(CNC(=O)C1CCCN1S(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is RJBUCNSRHOAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O4S/c1-24-19-13(11-6-5-10(16)8-12(11)17)9-18-15(21)14-4-3-7-20(14)25(2,22)23/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 408.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-methoxyiminoethyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142627821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).