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

C27H31N3O3S — CID 43923749

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H31N3O3S/c1-20-16-21(2)26(22(3)17-20)28-27(31)24-9-7-8-23(18-24)19-29-12-14-30(15-13-29)34(32,33)25-10-5-4-6-11-25/h4-11,16-18H,12-15,19H2,1-3H3,(H,28,31)
InChIKeyMVVWKGMKAOPBDJ-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.37
Rot. Bonds6

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

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 43923749) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID43923749
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1
InChIInChI=1S/C27H31N3O3S/c1-20-16-21(2)26(22(3)17-20)28-27(31)24-9-7-8-23(18-24)19-29-12-14-30(15-13-29)34(32,33)25-10-5-4-6-11-25/h4-11,16-18H,12-15,19H2,1-3H3,(H,28,31)
InChIKeyMVVWKGMKAOPBDJ-UHFFFAOYSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-methylsulfanylphenyl)benzamide
CID 43922873
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4-difluorophenyl)benzamide
CID 43923148
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenoxyphenyl)benzamide
CID 38099477
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide (CID 43923749) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(NC(=O)c2cccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is MVVWKGMKAOPBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-20-16-21(2)26(22(3)17-20)28-27(31)24-9-7-8-23(18-24)19-29-12-14-30(15-13-29)34(32,33)25-10-5-4-6-11-25/h4-11,16-18H,12-15,19H2,1-3H3,(H,28,31).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 477.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 43923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).