(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one

C13H17ClN2O3S — CID 126670136

IUPAC(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one
SMILESCN1C(=O)CN(S(C)(=O)=O)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-15-12(7-10-3-5-11(14)6-4-10)8-16(9-13(15)17)20(2,18)19/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyITTIFMMOIAJNDN-LBPRGKRZSA-N
MW316.81 g/mol
LogP0.98
Rot. Bonds3

About (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one

(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one (PubChem CID 126670136) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one
PubChem CID126670136
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one
SMILESCN1C(=O)CN(S(C)(=O)=O)C[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-15-12(7-10-3-5-11(14)6-4-10)8-16(9-13(15)17)20(2,18)19/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyITTIFMMOIAJNDN-LBPRGKRZSA-N
XLogP0.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 2231446
N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)(phenyl)methanesulfonamide
CID 57888688
N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
N-(4-chlorobenzyl)-N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]methanesulfonamide
CID 2304343
N~2~-(4-chlorobenzyl)-N~2~-(methylsulfonyl)glycinamide
CID 974017
2-(2-Chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 1245628
N-(4-chlorobenzyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]methanesulfonamide
CID 2224290
1-{1-[(4-Chlorophenyl)methanesulfonyl]-4-fluoropyrrolidine-2-carbonyl}piperidine
CID 110876180
N~2~-(4-chlorobenzyl)-N~1~-cyclopentyl-N~2~-(methylsulfonyl)glycinamide
CID 974018
N-(4-chlorobenzyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 989289
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1090893
N-[(4-chlorophenyl)methyl]-N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 2223389

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one?
The IUPAC name of (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one (CID 126670136) is (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one is CN1C(=O)CN(S(C)(=O)=O)C[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one?
The InChIKey is ITTIFMMOIAJNDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-15-12(7-10-3-5-11(14)6-4-10)8-16(9-13(15)17)20(2,18)19/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one?
(6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one has a molecular weight of 316.81 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4-chlorophenyl)methyl]-1-methyl-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 126670136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).