3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide

C17H11Cl3N4O4S — CID 2743730

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NN=Cc1c(Cl)cccc1Cl)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H11Cl3N4O4S/c18-10-4-6-11(7-5-10)29(26,27)9-15-22-17(28-24-15)16(25)23-21-8-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,25)
InChIKeyYWOIYOSCSACAGA-UHFFFAOYSA-N
MW473.73 g/mol
LogP3.77
Rot. Bonds6

About 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide

3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 2743730) has the molecular formula C17H11Cl3N4O4S and a molecular weight of 473.73 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide
PubChem CID2743730
Molecular FormulaC17H11Cl3N4O4S
Molecular Weight473.73 g/mol
Exact Mass471.96
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NN=Cc1c(Cl)cccc1Cl)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H11Cl3N4O4S/c18-10-4-6-11(7-5-10)29(26,27)9-15-22-17(28-24-15)16(25)23-21-8-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,25)
InChIKeyYWOIYOSCSACAGA-UHFFFAOYSA-N
XLogP3.77
TPSA114.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide (CID 2743730) is 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide is O=C(NN=Cc1c(Cl)cccc1Cl)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YWOIYOSCSACAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N4O4S/c18-10-4-6-11(7-5-10)29(26,27)9-15-22-17(28-24-15)16(25)23-21-8-12-13(19)2-1-3-14(12)20/h1-8H,9H2,(H,23,25).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide?
3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 473.73 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-N-[(2,6-dichlorophenyl)methylideneamino]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 2743730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).