N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide

C21H27N3O3S — CID 46462236

IUPACN-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
SMILESCc1cccc(N2CCN(CCNC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H27N3O3S/c1-17-4-3-5-19(16-17)24-14-12-23(13-15-24)11-10-22-21(25)18-6-8-20(9-7-18)28(2,26)27/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyIUXAOSMQVAXQLK-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.95
Rot. Bonds6

About N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide

N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide (PubChem CID 46462236) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
PubChem CID46462236
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
SMILESCc1cccc(N2CCN(CCNC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H27N3O3S/c1-17-4-3-5-19(16-17)24-14-12-23(13-15-24)11-10-22-21(25)18-6-8-20(9-7-18)28(2,26)27/h3-9,16H,10-15H2,1-2H3,(H,22,25)
InChIKeyIUXAOSMQVAXQLK-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-(phenylsulfamoyl)benzamide
CID 30900136
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
4-(butan-2-ylsulfamoyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624611
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-4-pyrrol-1-ylbenzamide
CID 46447895
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 46410385
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029
4-(5-methyl-3,4-dihydropyrazol-2-yl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55760895
3,4-dimethyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-(methylsulfamoyl)benzamide
CID 46402933
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
2,5-dimethyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]furan-3-carboxamide
CID 30900411
4-acetyl-3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1H-pyrrole-2-carboxamide
CID 34246220

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide (CID 46462236) is N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide is Cc1cccc(N2CCN(CCNC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide?
The InChIKey is IUXAOSMQVAXQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-4-3-5-19(16-17)24-14-12-23(13-15-24)11-10-22-21(25)18-6-8-20(9-7-18)28(2,26)27/h3-9,16H,10-15H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide?
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 46462236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).