4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide

C26H24BrCl2N3O4S — CID 166346509

IUPAC4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H24BrCl2N3O4S/c27-20-5-7-22(8-6-20)37(35,36)32-14-12-31(13-15-32)26(34)11-10-25(33)30-21-3-1-2-18(16-21)19-4-9-23(28)24(29)17-19/h1-9,16-17H,10-15H2,(H,30,33)
InChIKeyGQUCAKUZHMYDRC-UHFFFAOYSA-N
MW625.37 g/mol
LogP5.67
Rot. Bonds7

About 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide

4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide (PubChem CID 166346509) has the molecular formula C26H24BrCl2N3O4S and a molecular weight of 625.37 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide
PubChem CID166346509
Molecular FormulaC26H24BrCl2N3O4S
Molecular Weight625.37 g/mol
Exact Mass623.00
IUPAC Name4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H24BrCl2N3O4S/c27-20-5-7-22(8-6-20)37(35,36)32-14-12-31(13-15-32)26(34)11-10-25(33)30-21-3-1-2-18(16-21)19-4-9-23(28)24(29)17-19/h1-9,16-17H,10-15H2,(H,30,33)
InChIKeyGQUCAKUZHMYDRC-UHFFFAOYSA-N
XLogP5.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)-4-oxobutanamide
CID 26577423
N-[4-(4-bromophenyl)-3-methylphenyl]-4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 167833018
N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648
N-(3-acetamidophenyl)-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
CID 42534412
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 38258813
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(diethylaminomethyl)phenyl]-4-oxobutanamide
CID 55632599
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 55778710
N-(3-chlorophenyl)-4-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 42997762
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 29351787
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 26589786
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685654
N-(3,4-dichlorophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456922

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide (CID 166346509) is 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1cccc(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide?
The InChIKey is GQUCAKUZHMYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl2N3O4S/c27-20-5-7-22(8-6-20)37(35,36)32-14-12-31(13-15-32)26(34)11-10-25(33)30-21-3-1-2-18(16-21)19-4-9-23(28)24(29)17-19/h1-9,16-17H,10-15H2,(H,30,33).
What are the key properties of 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide?
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide has a molecular weight of 625.37 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[3-(3,4-dichlorophenyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 166346509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).