1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine

C18H21IN2O2S — CID 71699058

IUPAC1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
SMILESO=S(=O)(Cc1cccc(I)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21IN2O2S/c19-18-8-4-7-17(13-18)15-24(22,23)21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyUIUKBBKRDWHJHA-UHFFFAOYSA-N
MW456.35 g/mol
LogP2.94
Rot. Bonds5

About 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine

1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine (PubChem CID 71699058) has the molecular formula C18H21IN2O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
PubChem CID71699058
Molecular FormulaC18H21IN2O2S
Molecular Weight456.35 g/mol
Exact Mass456.04
IUPAC Name1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
SMILESO=S(=O)(Cc1cccc(I)c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21IN2O2S/c19-18-8-4-7-17(13-18)15-24(22,23)21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyUIUKBBKRDWHJHA-UHFFFAOYSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 52.94
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

1-benzylsulfonyl-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22208119
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
1-benzylsulfonyl-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413546
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
1-benzylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 2171509
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine (CID 71699058) is 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine is O=S(=O)(Cc1cccc(I)c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine?
The InChIKey is UIUKBBKRDWHJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O2S/c19-18-8-4-7-17(13-18)15-24(22,23)21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine?
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine has a molecular weight of 456.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 71699058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).