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

C25H28N3O3S+ — CID 2122058

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O3S/c29-24(26-25(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-27-16-18-28(19-17-27)32(30,31)23-14-8-3-9-15-23/h1-15,25H,16-20H2,(H,26,29)/p+1
InChIKeySGPBCIGRHFJEAP-UHFFFAOYSA-O
MW450.58 g/mol
LogP1.48
Rot. Bonds7

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

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide (PubChem CID 2122058) has the molecular formula C25H28N3O3S+ and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
PubChem CID2122058
Molecular FormulaC25H28N3O3S+
Molecular Weight450.58 g/mol
Exact Mass450.18
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27N3O3S/c29-24(26-25(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-27-16-18-28(19-17-27)32(30,31)23-14-8-3-9-15-23/h1-15,25H,16-20H2,(H,26,29)/p+1
InChIKeySGPBCIGRHFJEAP-UHFFFAOYSA-O
XLogP1.48
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8692768

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide (CID 2122058) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide?
The InChIKey is SGPBCIGRHFJEAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O3S/c29-24(26-25(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-27-16-18-28(19-17-27)32(30,31)23-14-8-3-9-15-23/h1-15,25H,16-20H2,(H,26,29)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide has a molecular weight of 450.58 g/mol, XLogP of 1.48, 7 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-benzhydrylacetamide is sourced from PubChem (CID 2122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).