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

C32H40N4O3S — CID 43917996

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCC1CCN(Cc2ccc(CNC(=O)c3cccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)c3)cc2)CC1
InChIInChI=1S/C32H40N4O3S/c1-26-14-16-34(17-15-26)24-28-12-10-27(11-13-28)23-33-32(37)30-7-5-6-29(22-30)25-35-18-20-36(21-19-35)40(38,39)31-8-3-2-4-9-31/h2-13,22,26H,14-21,23-25H2,1H3,(H,33,37)
InChIKeyJAJRDPGGTLQQQJ-UHFFFAOYSA-N
MW560.76 g/mol
LogP4.36
Rot. Bonds9

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

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (PubChem CID 43917996) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
PubChem CID43917996
Molecular FormulaC32H40N4O3S
Molecular Weight560.76 g/mol
Exact Mass560.28
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
SMILESCC1CCN(Cc2ccc(CNC(=O)c3cccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)c3)cc2)CC1
InChIInChI=1S/C32H40N4O3S/c1-26-14-16-34(17-15-26)24-28-12-10-27(11-13-28)23-33-32(37)30-7-5-6-29(22-30)25-35-18-20-36(21-19-35)40(38,39)31-8-3-2-4-9-31/h2-13,22,26H,14-21,23-25H2,1H3,(H,33,37)
InChIKeyJAJRDPGGTLQQQJ-UHFFFAOYSA-N
XLogP4.36
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918029
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818
N-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884
N-[[4-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918019
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-[[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 43917952
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 43920651

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide (CID 43917996) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is CC1CCN(Cc2ccc(CNC(=O)c3cccc(CN4CCN(S(=O)(=O)c5ccccc5)CC4)c3)cc2)CC1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is JAJRDPGGTLQQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-26-14-16-34(17-15-26)24-28-12-10-27(11-13-28)23-33-32(37)30-7-5-6-29(22-30)25-35-18-20-36(21-19-35)40(38,39)31-8-3-2-4-9-31/h2-13,22,26H,14-21,23-25H2,1H3,(H,33,37).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 560.76 g/mol, XLogP of 4.36, 9 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-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 43917996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).