2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide

C18H21IN3O3S+ — CID 2399038

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(I)cc1
InChIInChI=1S/C18H20IN3O3S/c19-15-6-8-16(9-7-15)20-18(23)14-21-10-12-22(13-11-21)26(24,25)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)/p+1
InChIKeyYKVLYVCEFOYYSV-UHFFFAOYSA-O
MW486.36 g/mol
LogP0.82
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide (PubChem CID 2399038) has the molecular formula C18H21IN3O3S+ and a molecular weight of 486.36 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
PubChem CID2399038
Molecular FormulaC18H21IN3O3S+
Molecular Weight486.36 g/mol
Exact Mass486.03
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(I)cc1
InChIInChI=1S/C18H20IN3O3S/c19-15-6-8-16(9-7-15)20-18(23)14-21-10-12-22(13-11-21)26(24,25)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)/p+1
InChIKeyYKVLYVCEFOYYSV-UHFFFAOYSA-O
XLogP0.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 6971322
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-(4-methylpiperidin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7471841
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8692694
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide (CID 2399038) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccc(I)cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide?
The InChIKey is YKVLYVCEFOYYSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20IN3O3S/c19-15-6-8-16(9-7-15)20-18(23)14-21-10-12-22(13-11-21)26(24,25)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,20,23)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 486.36 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 2399038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).