N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C26H28IN3O3S — CID 43923865

IUPACN-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4ccc(I)cc4C)cc3)CC2)cc1
InChIInChI=1S/C26H28IN3O3S/c1-19-3-10-24(11-4-19)34(32,33)30-15-13-29(14-16-30)18-21-5-7-22(8-6-21)26(31)28-25-12-9-23(27)17-20(25)2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)
InChIKeyJSWMTZPXQLRTLX-UHFFFAOYSA-N
MW589.50 g/mol
LogP4.67
Rot. Bonds6

About N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43923865) has the molecular formula C26H28IN3O3S and a molecular weight of 589.50 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43923865
Molecular FormulaC26H28IN3O3S
Molecular Weight589.50 g/mol
Exact Mass589.09
IUPAC NameN-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4ccc(I)cc4C)cc3)CC2)cc1
InChIInChI=1S/C26H28IN3O3S/c1-19-3-10-24(11-4-19)34(32,33)30-15-13-29(14-16-30)18-21-5-7-22(8-6-21)26(31)28-25-12-9-23(27)17-20(25)2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)
InChIKeyJSWMTZPXQLRTLX-UHFFFAOYSA-N
XLogP4.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 43923863
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43924057
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2-propan-2-ylphenyl)benzamide
CID 43923946
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921580
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43923865) is N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)Nc4ccc(I)cc4C)cc3)CC2)cc1.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is JSWMTZPXQLRTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN3O3S/c1-19-3-10-24(11-4-19)34(32,33)30-15-13-29(14-16-30)18-21-5-7-22(8-6-21)26(31)28-25-12-9-23(27)17-20(25)2/h3-12,17H,13-16,18H2,1-2H3,(H,28,31).
What are the key properties of N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 589.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43923865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).