(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride

C12H17Cl2FN2O2S — CID 120875739

IUPAC(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCN1.Cl
InChIInChI=1S/C12H16ClFN2O2S.ClH/c1-9-7-16(5-4-15-9)19(17,18)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyFTPVMSVIXWRFQR-FVGYRXGTSA-N
MW343.25 g/mol
LogP2.02
Rot. Bonds3

About (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride

(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride (PubChem CID 120875739) has the molecular formula C12H17Cl2FN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
PubChem CID120875739
Molecular FormulaC12H17Cl2FN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.04
IUPAC Name(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride
SMILESC[C@H]1CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCN1.Cl
InChIInChI=1S/C12H16ClFN2O2S.ClH/c1-9-7-16(5-4-15-9)19(17,18)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyFTPVMSVIXWRFQR-FVGYRXGTSA-N
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
(3R)-3-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 124619149
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120876989
1-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981931
1-(2,5-difluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981939
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
3-methyl-1-(pyridin-2-ylmethylsulfonyl)piperazine;hydrochloride
CID 71639477
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride (CID 120875739) is (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride is C[C@H]1CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCN1.Cl.
What is the InChIKey of (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride?
The InChIKey is FTPVMSVIXWRFQR-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S.ClH/c1-9-7-16(5-4-15-9)19(17,18)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride?
(3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride has a molecular weight of 343.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120875739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).