N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide

C20H26N3O3S+ — CID 7423224

IUPACN-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide
SMILESO=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c24-20(19-9-5-2-6-10-19)21-11-16-27(25,26)23-14-12-22(13-15-23)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)/p+1
InChIKeyROLKKEDUTNPHNK-UHFFFAOYSA-O
MW388.51 g/mol
LogP0.15
Rot. Bonds7

About N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide

N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide (PubChem CID 7423224) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide
PubChem CID7423224
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC NameN-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide
SMILESO=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c24-20(19-9-5-2-6-10-19)21-11-16-27(25,26)23-14-12-22(13-15-23)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)/p+1
InChIKeyROLKKEDUTNPHNK-UHFFFAOYSA-O
XLogP0.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-thiomorpholin-4-ylsulfonylethyl)benzamide
CID 56782887
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-4-phenylbenzamide
CID 110345279
4-methyl-N-[2-[4-(2-phenylethyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 16881195
3-phenyl-N-(2-piperidin-1-ylsulfonylethyl)benzamide
CID 110287574
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-3-bromobenzamide
CID 16881055
N-[2-[(3S)-3-methylpiperidin-1-yl]sulfonylethyl]benzamide
CID 7423212
1-benzyl-N-(2-pyrrolidin-1-ylsulfonylethyl)pyrazole-4-carboxamide
CID 74230410
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-2-phenylacetamide
CID 110345252
N-benzyl-4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]benzamide
CID 7410516
3-methoxy-N-[2-(4-methylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide
CID 7601092
N-[2-(4-benzylpiperazin-1-yl)sulfonylethyl]-2,6-difluorobenzamide
CID 42590040
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide (CID 7423224) is N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide is O=C(NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide?
The InChIKey is ROLKKEDUTNPHNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c24-20(19-9-5-2-6-10-19)21-11-16-27(25,26)23-14-12-22(13-15-23)17-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,21,24)/p+1.
What are the key properties of N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide?
N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide has a molecular weight of 388.51 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide is sourced from PubChem (CID 7423224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).