3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide

C28H33N3O3S — CID 43923750

IUPAC3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4c(C)cc(C)cc4C)c3)CC2)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-8-10-26(11-9-20)35(33,34)31-14-12-30(13-15-31)19-24-6-5-7-25(18-24)28(32)29-27-22(3)16-21(2)17-23(27)4/h5-11,16-18H,12-15,19H2,1-4H3,(H,29,32)
InChIKeyOQVQQNHZSKQUHX-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.68
Rot. Bonds6

About 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide

3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 43923750) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID43923750
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4c(C)cc(C)cc4C)c3)CC2)cc1
InChIInChI=1S/C28H33N3O3S/c1-20-8-10-26(11-9-20)35(33,34)31-14-12-30(13-15-31)19-24-6-5-7-25(18-24)28(32)29-27-22(3)16-21(2)17-23(27)4/h5-11,16-18H,12-15,19H2,1-4H3,(H,29,32)
InChIKeyOQVQQNHZSKQUHX-UHFFFAOYSA-N
XLogP4.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43923588
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
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
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide (CID 43923750) is 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)Nc4c(C)cc(C)cc4C)c3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is OQVQQNHZSKQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20-8-10-26(11-9-20)35(33,34)31-14-12-30(13-15-31)19-24-6-5-7-25(18-24)28(32)29-27-22(3)16-21(2)17-23(27)4/h5-11,16-18H,12-15,19H2,1-4H3,(H,29,32).
What are the key properties of 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 491.66 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 43923750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).