2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide

C20H26N3O3S2+ — CID 9443698

IUPAC2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-27-19-9-5-8-18(14-19)21-20(24)15-22-10-12-23(13-11-22)28(25,26)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,21,24)/p+1
InChIKeySWYMTFNGUHJYPL-UHFFFAOYSA-O
MW420.58 g/mol
LogP1.08
Rot. Bonds7

About 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 9443698) has the molecular formula C20H26N3O3S2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID9443698
Molecular FormulaC20H26N3O3S2+
Molecular Weight420.58 g/mol
Exact Mass420.14
IUPAC Name2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-27-19-9-5-8-18(14-19)21-20(24)15-22-10-12-23(13-11-22)28(25,26)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,21,24)/p+1
InChIKeySWYMTFNGUHJYPL-UHFFFAOYSA-O
XLogP1.08
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 8005789
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 9390201
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
2-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53063644
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8694160
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 9443698) is 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)C[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is SWYMTFNGUHJYPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S2/c1-27-19-9-5-8-18(14-19)21-20(24)15-22-10-12-23(13-11-22)28(25,26)16-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3,(H,21,24)/p+1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 420.58 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 9443698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).