[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C23H20ClN3O5S — CID 3255790

IUPAC[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cc(C=C(C#N)C#N)ccc1OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClN3O5S/c1-31-22-12-16(11-17(13-25)14-26)4-9-21(22)32-23(28)18-3-2-10-27(15-18)33(29,30)20-7-5-19(24)6-8-20/h4-9,11-12,18H,2-3,10,15H2,1H3
InChIKeyDMQOPHFVQOKUFP-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.79
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3255790) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3255790
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOc1cc(C=C(C#N)C#N)ccc1OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClN3O5S/c1-31-22-12-16(11-17(13-25)14-26)4-9-21(22)32-23(28)18-3-2-10-27(15-18)33(29,30)20-7-5-19(24)6-8-20/h4-9,11-12,18H,2-3,10,15H2,1H3
InChIKeyDMQOPHFVQOKUFP-UHFFFAOYSA-N
XLogP3.79
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 3255790) is [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is COc1cc(C=C(C#N)C#N)ccc1OC(=O)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is DMQOPHFVQOKUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-31-22-12-16(11-17(13-25)14-26)4-9-21(22)32-23(28)18-3-2-10-27(15-18)33(29,30)20-7-5-19(24)6-8-20/h4-9,11-12,18H,2-3,10,15H2,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 485.95 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3255790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).