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

C21H26IN3O3S — CID 43923863

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(I)cc3C)cc2)CC1
InChIInChI=1S/C21H26IN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyVINZSIODNZXTKT-UHFFFAOYSA-N
MW527.43 g/mol
LogP3.32
Rot. Bonds6

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

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide (PubChem CID 43923863) has the molecular formula C21H26IN3O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
PubChem CID43923863
Molecular FormulaC21H26IN3O3S
Molecular Weight527.43 g/mol
Exact Mass527.07
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(I)cc3C)cc2)CC1
InChIInChI=1S/C21H26IN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyVINZSIODNZXTKT-UHFFFAOYSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 53.32
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

N-(4-chloro-2-methylphenyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921580
N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43923865
N-(4-iodo-2-methylphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46763294
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
4-(bromomethyl)-N-(4-iodo-2-methylphenyl)benzamide
CID 102851138
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 38097121
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
2-[[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43923542

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide (CID 43923863) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide is CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc(I)cc3C)cc2)CC1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
The InChIKey is VINZSIODNZXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O3S/c1-3-29(27,28)25-12-10-24(11-13-25)15-17-4-6-18(7-5-17)21(26)23-20-9-8-19(22)14-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide has a molecular weight of 527.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide is sourced from PubChem (CID 43923863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).