4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

C21H24ClN3O4S — CID 26589786

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-16-18(22)8-5-9-19(16)23-20(26)10-11-21(27)24-12-14-25(15-13-24)30(28,29)17-6-3-2-4-7-17/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeySOSWQYQNMDBMDY-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.90
Rot. Bonds6

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (PubChem CID 26589786) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
PubChem CID26589786
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCc1c(Cl)cccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-16-18(22)8-5-9-19(16)23-20(26)10-11-21(27)24-12-14-25(15-13-24)30(28,29)17-6-3-2-4-7-17/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeySOSWQYQNMDBMDY-UHFFFAOYSA-N
XLogP2.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]-4-oxobutanamide
CID 55508158
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
4-(4-acetylpiperazin-1-yl)-N-(2-chlorophenyl)-4-oxobutanamide
CID 9032040
N-(3-chloro-2-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083596
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methyl-4-propoxyphenyl)-4-oxobutanamide
CID 55904628
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-5-yl)-4-oxobutanamide
CID 3435912
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (CID 26589786) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is Cc1c(Cl)cccc1NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The InChIKey is SOSWQYQNMDBMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-16-18(22)8-5-9-19(16)23-20(26)10-11-21(27)24-12-14-25(15-13-24)30(28,29)17-6-3-2-4-7-17/h2-9H,10-15H2,1H3,(H,23,26).
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide has a molecular weight of 449.96 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 26589786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).