tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate

C23H35ClN2O5S — CID 70674666

IUPACtert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(S(C)(=O)=O)c(Cl)c3)CC2)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-23(2,3)31-22(27)26-13-11-25(12-14-26)18-7-5-17(6-8-18)16-30-19-9-10-21(20(24)15-19)32(4,28)29/h9-10,15,17-18H,5-8,11-14,16H2,1-4H3
InChIKeyRMGHELMUYMZTPG-UHFFFAOYSA-N
MW487.06 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 70674666) has the molecular formula C23H35ClN2O5S and a molecular weight of 487.06 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID70674666
Molecular FormulaC23H35ClN2O5S
Molecular Weight487.06 g/mol
Exact Mass486.20
IUPAC Nametert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(S(C)(=O)=O)c(Cl)c3)CC2)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-23(2,3)31-22(27)26-13-11-25(12-14-26)18-7-5-17(6-8-18)16-30-19-9-10-21(20(24)15-19)32(4,28)29/h9-10,15,17-18H,5-8,11-14,16H2,1-4H3
InChIKeyRMGHELMUYMZTPG-UHFFFAOYSA-N
XLogP4.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.06
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate (CID 70674666) is tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(COc3ccc(S(C)(=O)=O)c(Cl)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is RMGHELMUYMZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O5S/c1-23(2,3)31-22(27)26-13-11-25(12-14-26)18-7-5-17(6-8-18)16-30-19-9-10-21(20(24)15-19)32(4,28)29/h9-10,15,17-18H,5-8,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 487.06 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-chloro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 70674666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).