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

C24H29ClF3N3O5S — CID 164861818

IUPACtert-butyl 4-[2-(4-chlorophenyl)-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)cc2)CC1
InChIInChI=1S/C24H29ClF3N3O5S/c1-23(2,3)36-22(32)31-14-12-30(13-15-31)16-21(17-4-6-18(25)7-5-17)29-37(33,34)20-10-8-19(9-11-20)35-24(26,27)28/h4-11,21,29H,12-16H2,1-3H3
InChIKeyGQTMNSBXJFAPGS-UHFFFAOYSA-N
MW564.03 g/mol
LogP4.81
Rot. Bonds7

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

tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 164861818) has the molecular formula C24H29ClF3N3O5S and a molecular weight of 564.03 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID164861818
Molecular FormulaC24H29ClF3N3O5S
Molecular Weight564.03 g/mol
Exact Mass563.15
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)-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)cc2)CC1
InChIInChI=1S/C24H29ClF3N3O5S/c1-23(2,3)36-22(32)31-14-12-30(13-15-31)16-21(17-4-6-18(25)7-5-17)29-37(33,34)20-10-8-19(9-11-20)35-24(26,27)28/h4-11,21,29H,12-16H2,1-3H3
InChIKeyGQTMNSBXJFAPGS-UHFFFAOYSA-N
XLogP4.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.03
LogP ≤ 54.81
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-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (CID 164861818) is tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)-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)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is GQTMNSBXJFAPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O5S/c1-23(2,3)36-22(32)31-14-12-30(13-15-31)16-21(17-4-6-18(25)7-5-17)29-37(33,34)20-10-8-19(9-11-20)35-24(26,27)28/h4-11,21,29H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 564.03 g/mol, XLogP of 4.81, 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-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164861818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).