N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide

C12H15ClFN3O3S — CID 146336681

IUPACN-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCNC(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H15ClFN3O3S/c1-21(19,20)17-5-4-15-11(7-17)12(18)16-8-2-3-9(13)10(14)6-8/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyIMCJKPYTKPEWLG-UHFFFAOYSA-N
MW335.79 g/mol
LogP0.65
Rot. Bonds3

About N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide

N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide (PubChem CID 146336681) has the molecular formula C12H15ClFN3O3S and a molecular weight of 335.79 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide
PubChem CID146336681
Molecular FormulaC12H15ClFN3O3S
Molecular Weight335.79 g/mol
Exact Mass335.05
IUPAC NameN-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide
SMILESCS(=O)(=O)N1CCNC(C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H15ClFN3O3S/c1-21(19,20)17-5-4-15-11(7-17)12(18)16-8-2-3-9(13)10(14)6-8/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18)
InChIKeyIMCJKPYTKPEWLG-UHFFFAOYSA-N
XLogP0.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide (CID 146336681) is N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide is CS(=O)(=O)N1CCNC(C(=O)Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide?
The InChIKey is IMCJKPYTKPEWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O3S/c1-21(19,20)17-5-4-15-11(7-17)12(18)16-8-2-3-9(13)10(14)6-8/h2-3,6,11,15H,4-5,7H2,1H3,(H,16,18).
What are the key properties of N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide?
N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-4-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 146336681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).