4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide

C16H22BrN3O4S — CID 33006593

IUPAC4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O4S/c1-18(2)25(23,24)20-11-9-19(10-12-20)16(22)8-7-15(21)13-3-5-14(17)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyORRQCEWWOVYJTL-UHFFFAOYSA-N
MW432.34 g/mol
LogP1.36
Rot. Bonds6

About 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 33006593) has the molecular formula C16H22BrN3O4S and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID33006593
Molecular FormulaC16H22BrN3O4S
Molecular Weight432.34 g/mol
Exact Mass431.05
IUPAC Name4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrN3O4S/c1-18(2)25(23,24)20-11-9-19(10-12-20)16(22)8-7-15(21)13-3-5-14(17)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyORRQCEWWOVYJTL-UHFFFAOYSA-N
XLogP1.36
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558603
N,N-dimethyl-4-(3-phenylpropanoyl)piperazine-1-sulfonamide
CID 32502208
4-[3-(dimethylamino)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110666207
1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901
N,N-diethyl-4-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperazine-1-sulfonamide
CID 55909256
N-(4-bromophenyl)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]acetamide
CID 1095013
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
N,N-dimethyl-4-[4-(methylsulfonylmethyl)benzoyl]piperazine-1-sulfonamide
CID 32501840
4-[3-(3-methoxyphenyl)propanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32505027
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 33006593) is 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is ORRQCEWWOVYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4S/c1-18(2)25(23,24)20-11-9-19(10-12-20)16(22)8-7-15(21)13-3-5-14(17)6-4-13/h3-6H,7-12H2,1-2H3.
What are the key properties of 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 432.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-4-oxobutanoyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 33006593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).