tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate

C18H28FN3O4S — CID 58786412

IUPACtert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CNS(C)(=O)=O)c2ccccc2F)CC1
InChIInChI=1S/C18H28FN3O4S/c1-18(2,3)26-17(23)22-11-9-21(10-12-22)16(13-20-27(4,24)25)14-7-5-6-8-15(14)19/h5-8,16,20H,9-13H2,1-4H3
InChIKeyVOVMEYCVFSQDQV-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate (PubChem CID 58786412) has the molecular formula C18H28FN3O4S and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
PubChem CID58786412
Molecular FormulaC18H28FN3O4S
Molecular Weight401.50 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CNS(C)(=O)=O)c2ccccc2F)CC1
InChIInChI=1S/C18H28FN3O4S/c1-18(2,3)26-17(23)22-11-9-21(10-12-22)16(13-20-27(4,24)25)14-7-5-6-8-15(14)19/h5-8,16,20H,9-13H2,1-4H3
InChIKeyVOVMEYCVFSQDQV-UHFFFAOYSA-N
XLogP1.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
N-[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404538
[2-(2-Fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404577
N-cyclohexyl-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 6463230
tert-butyl N-[[2-[(E)-2-(butylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60156758
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]-5-fluorophenyl]methyl]carbamate
CID 60160203
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
rel-tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7173868
tert-Butyl (2R)-2-phenylpiperazine-1-carboxylate
CID 17750129
Tert-butyl (3r)-3-(benzylamino)piperidine-1-carboxylate
CID 51698364
1-Boc-3-(2-fluorophenyl)piperazine
CID 71298764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate (CID 58786412) is tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CNS(C)(=O)=O)c2ccccc2F)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate?
The InChIKey is VOVMEYCVFSQDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4S/c1-18(2,3)26-17(23)22-11-9-21(10-12-22)16(13-20-27(4,24)25)14-7-5-6-8-15(14)19/h5-8,16,20H,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluorophenyl)-2-(methanesulfonamido)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).