ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

C16H22FN3O5S — CID 1006889

IUPACethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C16H22FN3O5S/c1-3-25-16(22)19-9-7-18(8-10-19)15(21)12-20(26(2,23)24)14-6-4-5-13(17)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyRPXFDOKSIGUOHJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP0.89
Rot. Bonds5

About ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 1006889) has the molecular formula C16H22FN3O5S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID1006889
Molecular FormulaC16H22FN3O5S
Molecular Weight387.43 g/mol
Exact Mass387.13
IUPAC Nameethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C16H22FN3O5S/c1-3-25-16(22)19-9-7-18(8-10-19)15(21)12-20(26(2,23)24)14-6-4-5-13(17)11-14/h4-6,11H,3,7-10,12H2,1-2H3
InChIKeyRPXFDOKSIGUOHJ-UHFFFAOYSA-N
XLogP0.89
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-(3-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 3154525
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113156420
ethyl 4-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148753
N-[2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 124757176
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145908
N-(3-fluorophenyl)-N-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]methanesulfonamide
CID 157011299
ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1085929
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 1006889) is ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is RPXFDOKSIGUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O5S/c1-3-25-16(22)19-9-7-18(8-10-19)15(21)12-20(26(2,23)24)14-6-4-5-13(17)11-14/h4-6,11H,3,7-10,12H2,1-2H3.
What are the key properties of ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1006889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).