4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide

C17H25N3O3S — CID 43918535

IUPAC4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-9-18-17(21)16-7-5-15(6-8-16)14-19-10-12-20(13-11-19)24(22,23)4-2/h3,5-8H,1,4,9-14H2,2H3,(H,18,21)
InChIKeyUENNZZYYPASIGS-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.07
Rot. Bonds7

About 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide

4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 43918535) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID43918535
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1
InChIInChI=1S/C17H25N3O3S/c1-3-9-18-17(21)16-7-5-15(6-8-16)14-19-10-12-20(13-11-19)24(22,23)4-2/h3,5-8H,1,4,9-14H2,2H3,(H,18,21)
InChIKeyUENNZZYYPASIGS-UHFFFAOYSA-N
XLogP1.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.07
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-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
N-(3-ethoxypropyl)-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923977
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-propylbenzamide
CID 43924194
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 43920686
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 43920805
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 43917914
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide (CID 43918535) is 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1.
What is the InChIKey of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is UENNZZYYPASIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-9-18-17(21)16-7-5-15(6-8-16)14-19-10-12-20(13-11-19)24(22,23)4-2/h3,5-8H,1,4,9-14H2,2H3,(H,18,21).
What are the key properties of 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide?
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 351.47 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 43918535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).