tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate

C24H30Cl2N2O4S — CID 69181274

IUPACtert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NS(=O)(=O)CCc3cccc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)28-14-11-18(12-15-28)17-7-9-20(10-8-17)27-33(30,31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18,27H,11-16H2,1-3H3
InChIKeySYNOQYOMSYYAJE-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate (PubChem CID 69181274) has the molecular formula C24H30Cl2N2O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate
PubChem CID69181274
Molecular FormulaC24H30Cl2N2O4S
Molecular Weight513.49 g/mol
Exact Mass512.13
IUPAC Nametert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NS(=O)(=O)CCc3cccc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)28-14-11-18(12-15-28)17-7-9-20(10-8-17)27-33(30,31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18,27H,11-16H2,1-3H3
InChIKeySYNOQYOMSYYAJE-UHFFFAOYSA-N
XLogP6.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate (CID 69181274) is tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NS(=O)(=O)CCc3cccc(Cl)c3Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is SYNOQYOMSYYAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-24(2,3)32-23(29)28-14-11-18(12-15-28)17-7-9-20(10-8-17)27-33(30,31)16-13-19-5-4-6-21(25)22(19)26/h4-10,18,27H,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 513.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69181274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).