N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide

C26H28BrN3O3S — CID 3355285

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28BrN3O3S/c27-24-13-11-23(12-14-24)20-30(34(32,33)25-9-5-2-6-10-25)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2
InChIKeyGJMOEGQPMVDTAN-UHFFFAOYSA-N
MW542.50 g/mol
LogP3.98
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide (PubChem CID 3355285) has the molecular formula C26H28BrN3O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
PubChem CID3355285
Molecular FormulaC26H28BrN3O3S
Molecular Weight542.50 g/mol
Exact Mass541.10
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28BrN3O3S/c27-24-13-11-23(12-14-24)20-30(34(32,33)25-9-5-2-6-10-25)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2
InChIKeyGJMOEGQPMVDTAN-UHFFFAOYSA-N
XLogP3.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-benzyl-4-bromo-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1120651
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 124538000
N-[(4-bromophenyl)methyl]-4-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1290646
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 3354978
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 2925753
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126010590
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide (CID 3355285) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide?
The InChIKey is GJMOEGQPMVDTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3S/c27-24-13-11-23(12-14-24)20-30(34(32,33)25-9-5-2-6-10-25)21-26(31)29-17-15-28(16-18-29)19-22-7-3-1-4-8-22/h1-14H,15-21H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide has a molecular weight of 542.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3355285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).