N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C33H35N3O3S — CID 43918944

IUPACN,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C33H35N3O3S/c1-27-15-17-32(18-16-27)40(38,39)36-21-19-34(20-22-36)24-30-13-8-14-31(23-30)33(37)35(25-28-9-4-2-5-10-28)26-29-11-6-3-7-12-29/h2-18,23H,19-22,24-26H2,1H3
InChIKeyGRDZOQUUUXWPQN-UHFFFAOYSA-N
MW553.73 g/mol
LogP5.34
Rot. Bonds9

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

N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43918944) has the molecular formula C33H35N3O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID43918944
Molecular FormulaC33H35N3O3S
Molecular Weight553.73 g/mol
Exact Mass553.24
IUPAC NameN,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C33H35N3O3S/c1-27-15-17-32(18-16-27)40(38,39)36-21-19-34(20-22-36)24-30-13-8-14-31(23-30)33(37)35(25-28-9-4-2-5-10-28)26-29-11-6-3-7-12-29/h2-18,23H,19-22,24-26H2,1H3
InChIKeyGRDZOQUUUXWPQN-UHFFFAOYSA-N
XLogP5.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921738
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43918944) is N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)N(Cc4ccccc4)Cc4ccccc4)c3)CC2)cc1.
What is the InChIKey of N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is GRDZOQUUUXWPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3S/c1-27-15-17-32(18-16-27)40(38,39)36-21-19-34(20-22-36)24-30-13-8-14-31(23-30)33(37)35(25-28-9-4-2-5-10-28)26-29-11-6-3-7-12-29/h2-18,23H,19-22,24-26H2,1H3.
What are the key properties of N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 553.73 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43918944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).