N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide

C25H26IN3O3S — CID 126175570

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26IN3O3S/c26-22-11-13-23(14-12-22)29(33(31,32)24-9-5-2-6-10-24)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1-14H,15-20H2
InChIKeyWUWNIGHIHWGNEJ-UHFFFAOYSA-N
MW575.47 g/mol
LogP3.83
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide (PubChem CID 126175570) has the molecular formula C25H26IN3O3S and a molecular weight of 575.47 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
PubChem CID126175570
Molecular FormulaC25H26IN3O3S
Molecular Weight575.47 g/mol
Exact Mass575.07
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26IN3O3S/c26-22-11-13-23(14-12-22)29(33(31,32)24-9-5-2-6-10-24)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1-14H,15-20H2
InChIKeyWUWNIGHIHWGNEJ-UHFFFAOYSA-N
XLogP3.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
CID 126178030
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2955108
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 1262526
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 2975245

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide (CID 126175570) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide?
The InChIKey is WUWNIGHIHWGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26IN3O3S/c26-22-11-13-23(14-12-22)29(33(31,32)24-9-5-2-6-10-24)20-25(30)28-17-15-27(16-18-28)19-21-7-3-1-4-8-21/h1-14H,15-20H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide has a molecular weight of 575.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 126175570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).