N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

C22H27N3O3S — CID 2655992

IUPACN-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-18-14-19(2)16-21(15-18)23-22(26)17-24-9-11-25(12-10-24)29(27,28)13-8-20-6-4-3-5-7-20/h3-8,13-16H,9-12,17H2,1-2H3,(H,23,26)/b13-8+
InChIKeySYGDHAVNUHPGFN-MDWZMJQESA-N
MW413.54 g/mol
LogP2.86
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 2655992) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID2655992
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESCc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-18-14-19(2)16-21(15-18)23-22(26)17-24-9-11-25(12-10-24)29(27,28)13-8-20-6-4-3-5-7-20/h3-8,13-16H,9-12,17H2,1-2H3,(H,23,26)/b13-8+
InChIKeySYGDHAVNUHPGFN-MDWZMJQESA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2656048
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 30790468
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2685860
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 6145858
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 27183959
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
CID 8689645
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
(2S)-2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]-N-propylpropanamide
CID 8689701
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (CID 2655992) is N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is Cc1cc(C)cc(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is SYGDHAVNUHPGFN-MDWZMJQESA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-18-14-19(2)16-21(15-18)23-22(26)17-24-9-11-25(12-10-24)29(27,28)13-8-20-6-4-3-5-7-20/h3-8,13-16H,9-12,17H2,1-2H3,(H,23,26)/b13-8+.
What are the key properties of N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2655992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).