2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid

C14H17ClN2O5S — CID 110284461

IUPAC2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1CC(=O)O
InChIInChI=1S/C14H17ClN2O5S/c1-23(21,22)17-7-6-16(14(20)12(17)8-13(18)19)9-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19)
InChIKeyLJSOIKPFTCGGKE-UHFFFAOYSA-N
MW360.82 g/mol
LogP0.79
Rot. Bonds5

About 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid

2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid (PubChem CID 110284461) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
PubChem CID110284461
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid
SMILESCS(=O)(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1CC(=O)O
InChIInChI=1S/C14H17ClN2O5S/c1-23(21,22)17-7-6-16(14(20)12(17)8-13(18)19)9-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19)
InChIKeyLJSOIKPFTCGGKE-UHFFFAOYSA-N
XLogP0.79
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid (CID 110284461) is 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid is CS(=O)(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is LJSOIKPFTCGGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c1-23(21,22)17-7-6-16(14(20)12(17)8-13(18)19)9-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid?
2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 360.82 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]-1-methylsulfonyl-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 110284461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).