tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane

C25H30Cl2N2O5S — CID 142944501

IUPACtert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H24Cl2N2O5S.C2H6/c1-23(2,3)32-22(28)27-8-6-19(7-9-27)33(29,30)21-10-15(14-26)4-5-20(21)31-18-12-16(24)11-17(25)13-18;1-2/h4-5,10-13,19H,6-9H2,1-3H3;1-2H3
InChIKeyWGCFBIYOZDDNMV-UHFFFAOYSA-N
MW541.50 g/mol
LogP6.86
Rot. Bonds4

About tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane

tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane (PubChem CID 142944501) has the molecular formula C25H30Cl2N2O5S and a molecular weight of 541.50 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
PubChem CID142944501
Molecular FormulaC25H30Cl2N2O5S
Molecular Weight541.50 g/mol
Exact Mass540.13
IUPAC Nametert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H24Cl2N2O5S.C2H6/c1-23(2,3)32-22(28)27-8-6-19(7-9-27)33(29,30)21-10-15(14-26)4-5-20(21)31-18-12-16(24)11-17(25)13-18;1-2/h4-5,10-13,19H,6-9H2,1-3H3;1-2H3
InChIKeyWGCFBIYOZDDNMV-UHFFFAOYSA-N
XLogP6.86
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane (CID 142944501) is tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane?
The InChIKey is WGCFBIYOZDDNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O5S.C2H6/c1-23(2,3)32-22(28)27-8-6-19(7-9-27)33(29,30)21-10-15(14-26)4-5-20(21)31-18-12-16(24)11-17(25)13-18;1-2/h4-5,10-13,19H,6-9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane?
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane has a molecular weight of 541.50 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane is sourced from PubChem (CID 142944501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).