4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide

C33H42N4O3S — CID 43917952

IUPAC4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4cccc(CN5CCCC(C)C5)c4)cc3)CC2)cc1
InChIInChI=1S/C33H42N4O3S/c1-26-8-14-32(15-9-26)41(39,40)37-19-17-35(18-20-37)24-28-10-12-31(13-11-28)33(38)34-22-29-6-3-7-30(21-29)25-36-16-4-5-27(2)23-36/h3,6-15,21,27H,4-5,16-20,22-25H2,1-2H3,(H,34,38)
InChIKeyYKRALPBAOJYTIJ-UHFFFAOYSA-N
MW574.79 g/mol
LogP4.66
Rot. Bonds9

About 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide

4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 43917952) has the molecular formula C33H42N4O3S and a molecular weight of 574.79 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID43917952
Molecular FormulaC33H42N4O3S
Molecular Weight574.79 g/mol
Exact Mass574.30
IUPAC Name4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4cccc(CN5CCCC(C)C5)c4)cc3)CC2)cc1
InChIInChI=1S/C33H42N4O3S/c1-26-8-14-32(15-9-26)41(39,40)37-19-17-35(18-20-37)24-28-10-12-31(13-11-28)33(38)34-22-29-6-3-7-30(21-29)25-36-16-4-5-27(2)23-36/h3,6-15,21,27H,4-5,16-20,22-25H2,1-2H3,(H,34,38)
InChIKeyYKRALPBAOJYTIJ-UHFFFAOYSA-N
XLogP4.66
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide with MolForge

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Related Compounds

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46474057
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917996
N-[(3-ethoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 43907292
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918019
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzamide
CID 92684898
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
methyl 4-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]benzoate
CID 46474036
3-(cyclopropylsulfamoyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55705272

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (CID 43917952) is 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(=O)NCc4cccc(CN5CCCC(C)C5)c4)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is YKRALPBAOJYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3S/c1-26-8-14-32(15-9-26)41(39,40)37-19-17-35(18-20-37)24-28-10-12-31(13-11-28)33(38)34-22-29-6-3-7-30(21-29)25-36-16-4-5-27(2)23-36/h3,6-15,21,27H,4-5,16-20,22-25H2,1-2H3,(H,34,38).
What are the key properties of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 574.79 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 43917952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).