ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

C13H16ClFN2O4S — CID 3871866

IUPACethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyAYQRQCNSLJQXDD-UHFFFAOYSA-N
MW350.80 g/mol
LogP1.94
Rot. Bonds3

About ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 3871866) has the molecular formula C13H16ClFN2O4S and a molecular weight of 350.80 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID3871866
Molecular FormulaC13H16ClFN2O4S
Molecular Weight350.80 g/mol
Exact Mass350.05
IUPAC Nameethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H16ClFN2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyAYQRQCNSLJQXDD-UHFFFAOYSA-N
XLogP1.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
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methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
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1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
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ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
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[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
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1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
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CID 9349006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (CID 3871866) is ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is AYQRQCNSLJQXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O4S/c1-2-21-13(18)16-5-7-17(8-6-16)22(19,20)10-3-4-12(15)11(14)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3871866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).