3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide

C25H27N3O3S2 — CID 43922873

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3S2/c1-32-23-10-6-9-22(18-23)26-25(29)21-8-5-7-20(17-21)19-27-13-15-28(16-14-27)33(30,31)24-11-3-2-4-12-24/h2-12,17-18H,13-16,19H2,1H3,(H,26,29)
InChIKeyLCHVGORDMHURJZ-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.17
Rot. Bonds7

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide (PubChem CID 43922873) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
PubChem CID43922873
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
SMILESCSc1cccc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1
InChIInChI=1S/C25H27N3O3S2/c1-32-23-10-6-9-22(18-23)26-25(29)21-8-5-7-20(17-21)19-27-13-15-28(16-14-27)33(30,31)24-11-3-2-4-12-24/h2-12,17-18H,13-16,19H2,1H3,(H,26,29)
InChIKeyLCHVGORDMHURJZ-UHFFFAOYSA-N
XLogP4.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925181
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenoxyphenyl)benzamide
CID 38099477

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide (CID 43922873) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide is CSc1cccc(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide?
The InChIKey is LCHVGORDMHURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c1-32-23-10-6-9-22(18-23)26-25(29)21-8-5-7-20(17-21)19-27-13-15-28(16-14-27)33(30,31)24-11-3-2-4-12-24/h2-12,17-18H,13-16,19H2,1H3,(H,26,29).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide has a molecular weight of 481.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide is sourced from PubChem (CID 43922873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).