ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate

C13H17FN2O4S — CID 655915

IUPACethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyPIQJBOAXNMACJP-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.29
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 655915) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID655915
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Nameethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3
InChIKeyPIQJBOAXNMACJP-UHFFFAOYSA-N
XLogP1.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Fluoro-N-(2-morpholin-4-yl-2-oxo-ethyl)-benzenesulfonamide
CID 893873
Ethyl 4-[(4-methylphenyl)sulfonyl]-1-piperazinecarboxylate
CID 720863
Ethyl 4-[(4-chlorophenyl)sulfonyl]-1-piperazinecarboxylate
CID 741725
FR 121196
CID 131688
Ethyl 4-(4-bromobenzenesulfonyl)piperazine-1-carboxylate
CID 1129613
Ethyl 4-({cyclohexyl[(4-fluorophenyl)sulfonyl]amino}acetyl)piperazine-1-carboxylate
CID 1167476
ethyl 4-[N-(phenylsulfonyl)-beta-alanyl]-1-piperazinecarboxylate
CID 2977126
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
[4-(4-Fluoro-benzenesulfonyl)-piperazin-1-yl]-morpholin-4-yl-methanone
CID 1094976
Ethyl 4-[(phenylsulfonyl)amino]piperidine-1-carboxylate
CID 2815497
N-ethyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 2987913
N-Ethyl-4-fluoro-N-(2-morpholin-4-yl-2-oxo-ethyl)-benzenesulfonamide
CID 2989778

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate (CID 655915) is ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is PIQJBOAXNMACJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-2-20-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 655915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).