N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C19H22BrN3O3S — CID 20934309

IUPACN-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)23(14-16-4-2-1-3-5-16)15-19(24)22-12-10-21-11-13-22/h1-9,21H,10-15H2
InChIKeyXOKJLRGVPYMSJC-UHFFFAOYSA-N
MW452.37 g/mol
LogP2.07
Rot. Bonds6

About N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 20934309) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID20934309
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC NameN-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)23(14-16-4-2-1-3-5-16)15-19(24)22-12-10-21-11-13-22/h1-9,21H,10-15H2
InChIKeyXOKJLRGVPYMSJC-UHFFFAOYSA-N
XLogP2.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-[(4-bromophenyl)methyl]-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058874
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
4-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058853
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058873
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
N-benzyl-2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934319
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 20934309) is N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is XOKJLRGVPYMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c20-17-6-8-18(9-7-17)27(25,26)23(14-16-4-2-1-3-5-16)15-19(24)22-12-10-21-11-13-22/h1-9,21H,10-15H2.
What are the key properties of N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 452.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 20934309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).