tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

C24H28Cl2F3N3O5S — CID 164862045

IUPACtert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H28Cl2F3N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(16-4-9-19(25)20(26)14-16)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3
InChIKeyLPBREGOQHTUUCI-UHFFFAOYSA-N
MW598.47 g/mol
LogP5.46
Rot. Bonds7

About tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 164862045) has the molecular formula C24H28Cl2F3N3O5S and a molecular weight of 598.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID164862045
Molecular FormulaC24H28Cl2F3N3O5S
Molecular Weight598.47 g/mol
Exact Mass597.11
IUPAC Nametert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H28Cl2F3N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(16-4-9-19(25)20(26)14-16)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3
InChIKeyLPBREGOQHTUUCI-UHFFFAOYSA-N
XLogP5.46
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (CID 164862045) is tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is LPBREGOQHTUUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F3N3O5S/c1-23(2,3)37-22(33)32-12-10-31(11-13-32)15-21(16-4-9-19(25)20(26)14-16)30-38(34,35)18-7-5-17(6-8-18)36-24(27,28)29/h4-9,14,21,30H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 598.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164862045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).