4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine

C13H19IN2O2S — CID 169409840

IUPAC4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(Cc2cccc(I)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H19IN2O2S/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
InChIKeyLVLJKPTUJAFINS-UHFFFAOYSA-N
MW394.28 g/mol
LogP1.76
Rot. Bonds3

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

4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine (PubChem CID 169409840) has the molecular formula C13H19IN2O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine.

Molecular Properties

Compound Name4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
PubChem CID169409840
Molecular FormulaC13H19IN2O2S
Molecular Weight394.28 g/mol
Exact Mass394.02
IUPAC Name4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
SMILESCC1CN(Cc2cccc(I)c2)CCN1S(C)(=O)=O
InChIInChI=1S/C13H19IN2O2S/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
InChIKeyLVLJKPTUJAFINS-UHFFFAOYSA-N
XLogP1.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(2S)-4-[(3-chlorophenyl)methyl]-2-methyl-1-[(3-methylphenyl)methylsulfonyl]piperazine
CID 141177938
(2S)-1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]-2-methylpiperazine
CID 175257353
(2R)-4-ethyl-2-methyl-1-methylsulfonylpiperazine
CID 134383274
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
(2S)-2-methyl-1-methylsulfonyl-4-propylpiperazine
CID 70967774
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
(2S)-2-methyl-4-(6-methyl-2-pyridinyl)-1-methylsulfonylpiperazine
CID 86816155
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The IUPAC name of 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine (CID 169409840) is 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine.
What is the SMILES notation for 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The canonical SMILES for 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine is CC1CN(Cc2cccc(I)c2)CCN1S(C)(=O)=O.
What is the InChIKey of 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
The InChIKey is LVLJKPTUJAFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2S/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.
What are the key properties of 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine?
4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine has a molecular weight of 394.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine is sourced from PubChem (CID 169409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).