1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine

C18H21IN2O3S — CID 90110466

IUPAC1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(I)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H21IN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)17-13-15(19)5-8-18(17)24-2/h3-8,13H,9-12H2,1-2H3
InChIKeyVVQGRJHNMBMTJF-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.12
Rot. Bonds4

About 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine

1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 90110466) has the molecular formula C18H21IN2O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID90110466
Molecular FormulaC18H21IN2O3S
Molecular Weight472.35 g/mol
Exact Mass472.03
IUPAC Name1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(I)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H21IN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)17-13-15(19)5-8-18(17)24-2/h3-8,13H,9-12H2,1-2H3
InChIKeyVVQGRJHNMBMTJF-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113077138
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(benzenesulfonyl)-4-(2,5-dimethoxyphenyl)piperazine
CID 113077853
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
4-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonylmorpholine
CID 46088188
4,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937154
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(benzenesulfonyl)-4-(4-chloro-2-methoxy-5-methylphenyl)piperazine
CID 113080654

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine (CID 90110466) is 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine is COc1ccc(I)cc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is VVQGRJHNMBMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3S/c1-14-3-6-16(7-4-14)25(22,23)21-11-9-20(10-12-21)17-13-15(19)5-8-18(17)24-2/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 472.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 90110466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).