(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine

C13H19BrN2O2S — CID 169409860

IUPAC(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Br)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-15(6-7-16(11)19(2,17)18)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyVQRZNBRMCLQDTR-NSHDSACASA-N
MW347.28 g/mol
LogP1.91
Rot. Bonds3

About (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine

(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine (PubChem CID 169409860) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
PubChem CID169409860
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
SMILESC[C@H]1CN(Cc2cccc(Br)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-15(6-7-16(11)19(2,17)18)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyVQRZNBRMCLQDTR-NSHDSACASA-N
XLogP1.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409840
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
1-[(3-bromophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859026
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508762
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
(2R)-4-ethyl-2-methyl-1-methylsulfonylpiperazine
CID 134383274
4-bromo-1-[(3-bromophenyl)methyl]-2-methylpyrrolidine
CID 130992812
[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 75473118

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine (CID 169409860) is (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine is C[C@H]1CN(Cc2cccc(Br)c2)CCN1S(C)(=O)=O.
What is the InChIKey of (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is VQRZNBRMCLQDTR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-11-9-15(6-7-16(11)19(2,17)18)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 169409860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).