3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide

C24H31N3O3S — CID 52551951

IUPAC3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-4-26(18-20(2)3)24(28)22-11-8-12-23(17-22)31(29,30)27-15-13-25(14-16-27)19-21-9-6-5-7-10-21/h5-12,17H,2,4,13-16,18-19H2,1,3H3
InChIKeyFQZVRYPSDOLMKI-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.23
Rot. Bonds8

About 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide

3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide (PubChem CID 52551951) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
PubChem CID52551951
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O3S/c1-4-26(18-20(2)3)24(28)22-11-8-12-23(17-22)31(29,30)27-15-13-25(14-16-27)19-21-9-6-5-7-10-21/h5-12,17H,2,4,13-16,18-19H2,1,3H3
InChIKeyFQZVRYPSDOLMKI-UHFFFAOYSA-N
XLogP3.23
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 31831964
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3,4-dichlorophenyl)methyl]-N-methylbenzamide
CID 25163092
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 24819858
N,N-dibenzyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918944
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 25161597

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide (CID 52551951) is 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide is C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The InChIKey is FQZVRYPSDOLMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-26(18-20(2)3)24(28)22-11-8-12-23(17-22)31(29,30)27-15-13-25(14-16-27)19-21-9-6-5-7-10-21/h5-12,17H,2,4,13-16,18-19H2,1,3H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide has a molecular weight of 441.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide is sourced from PubChem (CID 52551951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).