(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

C15H17IN4O3S — CID 90592361

IUPAC(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C15H17IN4O3S/c1-19-10-17-18-15(19)24(22,23)13-5-7-20(8-6-13)14(21)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3
InChIKeyJJYXENNWRARZFO-UHFFFAOYSA-N
MW460.30 g/mol
LogP1.50
Rot. Bonds3

About (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (PubChem CID 90592361) has the molecular formula C15H17IN4O3S and a molecular weight of 460.30 g/mol. Its IUPAC name is (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
PubChem CID90592361
Molecular FormulaC15H17IN4O3S
Molecular Weight460.30 g/mol
Exact Mass460.01
IUPAC Name(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cccc(I)c2)CC1
InChIInChI=1S/C15H17IN4O3S/c1-19-10-17-18-15(19)24(22,23)13-5-7-20(8-6-13)14(21)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3
InChIKeyJJYXENNWRARZFO-UHFFFAOYSA-N
XLogP1.50
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2H-benzotriazol-5-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592285
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 90592105
1H-indol-6-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592273
1H-indol-3-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592330
2-[1-(3-iodobenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592768
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
2-(3-methylphenoxy)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592138
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592247
N-benzhydryl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine-1-carboxamide
CID 90592379
2-cyclohexyl-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]ethanone
CID 90592311
(6-fluoro-1H-indazol-3-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
CID 90592250
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The IUPAC name of (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (CID 90592361) is (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cccc(I)c2)CC1.
What is the InChIKey of (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The InChIKey is JJYXENNWRARZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O3S/c1-19-10-17-18-15(19)24(22,23)13-5-7-20(8-6-13)14(21)11-3-2-4-12(16)9-11/h2-4,9-10,13H,5-8H2,1H3.
What are the key properties of (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
(3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone has a molecular weight of 460.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 90592361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).