(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine

C12H17ClN2O2S — CID 126642094

IUPAC(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-18(16,17)15-7-6-14-12(9-15)8-10-2-4-11(13)5-3-10/h2-5,12,14H,6-9H2,1H3/t12-/m0/s1
InChIKeyJANFTZXQKTYEAU-LBPRGKRZSA-N
MW288.80 g/mol
LogP1.12
Rot. Bonds3

About (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine

(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine (PubChem CID 126642094) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine
PubChem CID126642094
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H17ClN2O2S/c1-18(16,17)15-7-6-14-12(9-15)8-10-2-4-11(13)5-3-10/h2-5,12,14H,6-9H2,1H3/t12-/m0/s1
InChIKeyJANFTZXQKTYEAU-LBPRGKRZSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine (CID 126642094) is (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine is CS(=O)(=O)N1CCN[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine?
The InChIKey is JANFTZXQKTYEAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-18(16,17)15-7-6-14-12(9-15)8-10-2-4-11(13)5-3-10/h2-5,12,14H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine?
(3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine has a molecular weight of 288.80 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl]-1-methylsulfonylpiperazine is sourced from PubChem (CID 126642094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).