3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

C22H22IN5O3S — CID 163888268

IUPAC3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)cc1I
InChIInChI=1S/C22H22IN5O3S/c1-16-3-4-17(15-20(16)23)21(29)26-18-5-7-19(8-6-18)32(30,31)28-13-11-27(12-14-28)22-24-9-2-10-25-22/h2-10,15H,11-14H2,1H3,(H,26,29)
InChIKeyPZHZKKAWTNIAEF-UHFFFAOYSA-N
MW563.42 g/mol
LogP3.15
Rot. Bonds5

About 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide

3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 163888268) has the molecular formula C22H22IN5O3S and a molecular weight of 563.42 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID163888268
Molecular FormulaC22H22IN5O3S
Molecular Weight563.42 g/mol
Exact Mass563.05
IUPAC Name3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)cc1I
InChIInChI=1S/C22H22IN5O3S/c1-16-3-4-17(15-20(16)23)21(29)26-18-5-7-19(8-6-18)32(30,31)28-13-11-27(12-14-28)22-24-9-2-10-25-22/h2-10,15H,11-14H2,1H3,(H,26,29)
InChIKeyPZHZKKAWTNIAEF-UHFFFAOYSA-N
XLogP3.15
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 155169604
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]-3-iodo-4-methylbenzamide
CID 163682998
3,4-dimethyl-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317857
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
3-iodo-4-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 163720510
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]naphthalene-2-carboxamide
CID 42317966
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984675
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
4-methoxy-3-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 99968279

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 163888268) is 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ncccn4)CC3)cc2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is PZHZKKAWTNIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O3S/c1-16-3-4-17(15-20(16)23)21(29)26-18-5-7-19(8-6-18)32(30,31)28-13-11-27(12-14-28)22-24-9-2-10-25-22/h2-10,15H,11-14H2,1H3,(H,26,29).
What are the key properties of 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide?
3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 563.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 163888268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).