4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

C21H25N3O3S — CID 109058451

IUPAC4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-12-22-21(25)19-8-10-20(11-9-19)28(26,27)24-15-13-23(14-16-24)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25)
InChIKeyINIDBKNKRDZLHJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.11
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide

4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (PubChem CID 109058451) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
PubChem CID109058451
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-12-22-21(25)19-8-10-20(11-9-19)28(26,27)24-15-13-23(14-16-24)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25)
InChIKeyINIDBKNKRDZLHJ-UHFFFAOYSA-N
XLogP2.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 43918537
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2-phenylpropyl)benzamide
CID 133229213
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-N-prop-2-enylbenzamide
CID 55871159
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide (CID 109058451) is 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
The InChIKey is INIDBKNKRDZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-12-22-21(25)19-8-10-20(11-9-19)28(26,27)24-15-13-23(14-16-24)17-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25).
What are the key properties of 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide?
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 109058451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).