4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine

C18H21IN2O3S — CID 5167462

IUPAC4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2C)cc1
InChIInChI=1S/C18H21IN2O3S/c1-14-13-20(25(22,23)18-9-3-15(19)4-10-18)11-12-21(14)16-5-7-17(24-2)8-6-16/h3-10,14H,11-13H2,1-2H3
InChIKeyWXGIJRJRGFFCGR-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine

4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine (PubChem CID 5167462) has the molecular formula C18H21IN2O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine.

Molecular Properties

Compound Name4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine
PubChem CID5167462
Molecular FormulaC18H21IN2O3S
Molecular Weight472.35 g/mol
Exact Mass472.03
IUPAC Name4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2C)cc1
InChIInChI=1S/C18H21IN2O3S/c1-14-13-20(25(22,23)18-9-3-15(19)4-10-18)11-12-21(14)16-5-7-17(24-2)8-6-16/h3-10,14H,11-13H2,1-2H3
InChIKeyWXGIJRJRGFFCGR-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-iodophenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 5154775
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
CID 92905831
4-(5-fluoro-2-methylphenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine
CID 3754185
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
2-(4-methoxyphenyl)sulfonyl-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole
CID 110710854
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine?
The IUPAC name of 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine (CID 5167462) is 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine.
What is the SMILES notation for 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine?
The canonical SMILES for 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2C)cc1.
What is the InChIKey of 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine?
The InChIKey is WXGIJRJRGFFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3S/c1-14-13-20(25(22,23)18-9-3-15(19)4-10-18)11-12-21(14)16-5-7-17(24-2)8-6-16/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine?
4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine has a molecular weight of 472.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine is sourced from PubChem (CID 5167462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).