3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

C26H29N3O3S — CID 11455956

IUPAC3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C26H29N3O3S/c1-33(31,32)25-10-4-9-24(17-25)26(30)28-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-29-13-11-27-12-14-29/h2-10,15-17,27H,11-14,18-19H2,1H3,(H,28,30)
InChIKeyZNEZHJZADNKLJX-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.09
Rot. Bonds7

About 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide

3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 11455956) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
PubChem CID11455956
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1
InChIInChI=1S/C26H29N3O3S/c1-33(31,32)25-10-4-9-24(17-25)26(30)28-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-29-13-11-27-12-14-29/h2-10,15-17,27H,11-14,18-19H2,1H3,(H,28,30)
InChIKeyZNEZHJZADNKLJX-UHFFFAOYSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine
CID 197239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(benzylsulfonyl)-N-methylbenzamide Hydrochloride
CID 197240
Piperidine Derivative 22
CID 10029132
Piperidine Derivative 3m
CID 14096766
N-(4-methylcyclohexyl)-3-(4-methylpiperazino)sulfonyl-benzamide
CID 24983123
(2S)-Piperazine, 4-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidinyl]-2-methyl-1-[(1S)-1-[4-(methylsulfonyl)phenyl]ethyl]-
CID 484578
N-benzyl-3-piperidin-1-ylsulfonylbenzamide
CID 1076673
N-[3-(4-Fluorophenyl)-3-(4-methanesulfonyl-phenyl)-propyl]-4-methanesulfonyl-benzamide
CID 44475368
2-Methylsulfanyl-N-{2-[4-(piperidine-1-sulfonyl)-phenyl]-ethyl}-benzamide
CID 1072632
N-(2-phenylethyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 1262340
N,N-Diethyl-4-[(4-methylsulfanyl-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 10692042
N-[3,3-Bis-(4-fluorophenyl)-propyl]-4-methanesulfonyl-benzamide
CID 11976771

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide (CID 11455956) is 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is CS(=O)(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1.
What is the InChIKey of 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
The InChIKey is ZNEZHJZADNKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-33(31,32)25-10-4-9-24(17-25)26(30)28-18-20-5-2-7-22(15-20)23-8-3-6-21(16-23)19-29-13-11-27-12-14-29/h2-10,15-17,27H,11-14,18-19H2,1H3,(H,28,30).
What are the key properties of 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide?
3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 463.60 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11455956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).