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

C22H27N3O3S — CID 43918537

IUPAC4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-12-23-22(26)20-8-6-19(7-9-20)17-24-13-15-25(16-14-24)29(27,28)21-10-4-18(2)5-11-21/h3-11H,1,12-17H2,2H3,(H,23,26)
InChIKeyFRZZMQXUEOAANX-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.42
Rot. Bonds7

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

4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 43918537) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID43918537
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-12-23-22(26)20-8-6-19(7-9-20)17-24-13-15-25(16-14-24)29(27,28)21-10-4-18(2)5-11-21/h3-11H,1,12-17H2,2H3,(H,23,26)
InChIKeyFRZZMQXUEOAANX-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.42
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-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43917946
N-(4-iodo-2-methylphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43923865
N-(3,4-difluorophenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 38095674
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99941907
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2-propan-2-ylphenyl)benzamide
CID 43923946
N-[(4-chlorophenyl)methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43920971

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide (CID 43918537) is 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is FRZZMQXUEOAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-12-23-22(26)20-8-6-19(7-9-20)17-24-13-15-25(16-14-24)29(27,28)21-10-4-18(2)5-11-21/h3-11H,1,12-17H2,2H3,(H,23,26).
What are the key properties of 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide?
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 43918537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).