(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C12H15IN2O3S — CID 51252110

IUPAC(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C12H15IN2O3S/c1-19(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyCBZUSMAPZQLBKB-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.01
Rot. Bonds2

About (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 51252110) has the molecular formula C12H15IN2O3S and a molecular weight of 394.23 g/mol. Its IUPAC name is (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID51252110
Molecular FormulaC12H15IN2O3S
Molecular Weight394.23 g/mol
Exact Mass393.98
IUPAC Name(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C12H15IN2O3S/c1-19(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3
InChIKeyCBZUSMAPZQLBKB-UHFFFAOYSA-N
XLogP1.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.01
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

azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone
CID 122659147
(3-iodophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2671434
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26240000
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 46532752
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
CID 79036864

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 51252110) is (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cccc(I)c2)CC1.
What is the InChIKey of (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CBZUSMAPZQLBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3S/c1-19(17,18)15-7-5-14(6-8-15)12(16)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3.
What are the key properties of (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 394.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 51252110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).