[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone

C20H19ClIN5O3S — CID 162666164

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(I)cc2)nn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClIN5O3S/c21-16-3-7-18(8-4-16)31(29,30)27-11-9-25(10-12-27)20(28)19-14-26(24-23-19)13-15-1-5-17(22)6-2-15/h1-8,14H,9-13H2
InChIKeyVZJIJSVLUOYYLF-UHFFFAOYSA-N
MW571.83 g/mol
LogP2.73
Rot. Bonds5

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone (PubChem CID 162666164) has the molecular formula C20H19ClIN5O3S and a molecular weight of 571.83 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone
PubChem CID162666164
Molecular FormulaC20H19ClIN5O3S
Molecular Weight571.83 g/mol
Exact Mass570.99
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2ccc(I)cc2)nn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClIN5O3S/c21-16-3-7-18(8-4-16)31(29,30)27-11-9-25(10-12-27)20(28)19-14-26(24-23-19)13-15-1-5-17(22)6-2-15/h1-8,14H,9-13H2
InChIKeyVZJIJSVLUOYYLF-UHFFFAOYSA-N
XLogP2.73
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.83
LogP ≤ 52.73
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

[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 154805457
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55646198
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(1-benzyltriazole-4-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021758
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone (CID 162666164) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2ccc(I)cc2)nn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone?
The InChIKey is VZJIJSVLUOYYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClIN5O3S/c21-16-3-7-18(8-4-16)31(29,30)27-11-9-25(10-12-27)20(28)19-14-26(24-23-19)13-15-1-5-17(22)6-2-15/h1-8,14H,9-13H2.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone has a molecular weight of 571.83 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[1-[(4-iodophenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 162666164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).