1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine

C18H21IN2O2S — CID 3590123

IUPAC1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)c1C
InChIInChI=1S/C18H21IN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3
InChIKeyBFPRSNHFUVCUQK-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.42
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine

1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine (PubChem CID 3590123) has the molecular formula C18H21IN2O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
PubChem CID3590123
Molecular FormulaC18H21IN2O2S
Molecular Weight456.35 g/mol
Exact Mass456.04
IUPAC Name1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)c1C
InChIInChI=1S/C18H21IN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3
InChIKeyBFPRSNHFUVCUQK-UHFFFAOYSA-N
XLogP3.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.42
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-(3-chloro-2-methylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 91670020
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3436716
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 110865706
1-(4-butan-2-ylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 19682911
N-[(2R)-butan-2-yl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168468
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(5-iodo-2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 59563961
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 2196606

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine (CID 3590123) is 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine is Cc1cccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine?
The InChIKey is BFPRSNHFUVCUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O2S/c1-14-4-3-5-18(15(14)2)20-10-12-21(13-11-20)24(22,23)17-8-6-16(19)7-9-17/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine?
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine has a molecular weight of 456.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine is sourced from PubChem (CID 3590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).