tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate

C17H27N3O4S — CID 69410613

IUPACtert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O4S/c1-5-25(22,23)18-14-8-6-7-9-15(14)19-10-12-20(13-11-19)16(21)24-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3
InChIKeyTXJQDACRCOBHNX-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.51
Rot. Bonds4

About tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate (PubChem CID 69410613) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
PubChem CID69410613
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Nametert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
SMILESCCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O4S/c1-5-25(22,23)18-14-8-6-7-9-15(14)19-10-12-20(13-11-19)16(21)24-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3
InChIKeyTXJQDACRCOBHNX-UHFFFAOYSA-N
XLogP2.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-ethenyl-3-(methylamino)phenyl]piperazine-1-carboxylate
CID 142109565
tert-butyl 4-[2-[2-(methanesulfonamido)-2-methylpropoxy]phenyl]piperazine-1-carboxylate
CID 18436785
tert-butyl 4-[2-[(3,5-dimethylphenyl)sulfinylamino]phenyl]piperazine-1-carboxylate
CID 156739186
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
CID 68551585
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate (CID 69410613) is tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate is CCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate?
The InChIKey is TXJQDACRCOBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-5-25(22,23)18-14-8-6-7-9-15(14)19-10-12-20(13-11-19)16(21)24-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).