1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine

C18H21IN2O3S — CID 59260774

IUPAC1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc(I)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H21IN2O3S/c1-13-9-14(2)11-16(10-13)24-17-4-3-15(19)12-18(17)25(22,23)21-7-5-20-6-8-21/h3-4,9-12,20H,5-8H2,1-2H3
InChIKeyRCKXVDVREAUCKB-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.29
Rot. Bonds4

About 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine

1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine (PubChem CID 59260774) has the molecular formula C18H21IN2O3S and a molecular weight of 472.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
PubChem CID59260774
Molecular FormulaC18H21IN2O3S
Molecular Weight472.35 g/mol
Exact Mass472.03
IUPAC Name1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
SMILESCc1cc(C)cc(Oc2ccc(I)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C18H21IN2O3S/c1-13-9-14(2)11-16(10-13)24-17-4-3-15(19)12-18(17)25(22,23)21-7-5-20-6-8-21/h3-4,9-12,20H,5-8H2,1-2H3
InChIKeyRCKXVDVREAUCKB-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734
4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
CID 139946557
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
1-[2-(5-methyl-2-nitrophenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260842
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine (CID 59260774) is 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine is Cc1cc(C)cc(Oc2ccc(I)cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine?
The InChIKey is RCKXVDVREAUCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3S/c1-13-9-14(2)11-16(10-13)24-17-4-3-15(19)12-18(17)25(22,23)21-7-5-20-6-8-21/h3-4,9-12,20H,5-8H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine?
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine has a molecular weight of 472.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine is sourced from PubChem (CID 59260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).