N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide

C22H24N4O4S — CID 24679878

IUPACN-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O4S/c1-17(24-22(28)18-7-3-2-4-8-18)15-21(27)25-11-13-26(14-12-25)31(29,30)20-10-6-5-9-19(20)16-23/h2-10,17H,11-15H2,1H3,(H,24,28)
InChIKeyGRXQBZMDHNRLCN-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.60
Rot. Bonds6

About N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide

N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide (PubChem CID 24679878) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
PubChem CID24679878
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24N4O4S/c1-17(24-22(28)18-7-3-2-4-8-18)15-21(27)25-11-13-26(14-12-25)31(29,30)20-10-6-5-9-19(20)16-23/h2-10,17H,11-15H2,1H3,(H,24,28)
InChIKeyGRXQBZMDHNRLCN-UHFFFAOYSA-N
XLogP1.60
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 46689755
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
N-[3-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24679879
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutan-2-yl]benzamide
CID 78804572
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 41153208
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
4-(3-benzamidobutanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86981010
N-[(2S)-1-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 9362518
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
N-[4-oxo-4-[4-[2-oxo-2-(propan-2-ylamino)acetyl]piperazin-1-yl]butan-2-yl]benzamide
CID 47027675

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide?
The IUPAC name of N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide (CID 24679878) is N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide is CC(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide?
The InChIKey is GRXQBZMDHNRLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-17(24-22(28)18-7-3-2-4-8-18)15-21(27)25-11-13-26(14-12-25)31(29,30)20-10-6-5-9-19(20)16-23/h2-10,17H,11-15H2,1H3,(H,24,28).
What are the key properties of N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide?
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide has a molecular weight of 440.53 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide is sourced from PubChem (CID 24679878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).