1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine

C17H19IN2O3S — CID 2979675

IUPAC1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C17H19IN2O3S/c1-23-17-8-7-15(13-16(17)18)24(21,22)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyIUDUYYTWXFOMPR-UHFFFAOYSA-N
MW458.32 g/mol
LogP2.81
Rot. Bonds4

About 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine

1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine (PubChem CID 2979675) has the molecular formula C17H19IN2O3S and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine.

Molecular Properties

Compound Name1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
PubChem CID2979675
Molecular FormulaC17H19IN2O3S
Molecular Weight458.32 g/mol
Exact Mass458.02
IUPAC Name1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1I
InChIInChI=1S/C17H19IN2O3S/c1-23-17-8-7-15(13-16(17)18)24(21,22)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyIUDUYYTWXFOMPR-UHFFFAOYSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 7366109
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 27241577
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylaniline
CID 113078794
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine
CID 90507187
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(3,4-dimethylphenyl)piperazine
CID 113075565

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine?
The IUPAC name of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine (CID 2979675) is 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine.
What is the SMILES notation for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine?
The canonical SMILES for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine is COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1I.
What is the InChIKey of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine?
The InChIKey is IUDUYYTWXFOMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O3S/c1-23-17-8-7-15(13-16(17)18)24(21,22)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine?
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine has a molecular weight of 458.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine is sourced from PubChem (CID 2979675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).