N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

C20H24BrN3O3S — CID 53279733

IUPACN-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCc1cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C20H24BrN3O3S/c1-16-14-18(8-9-19(16)21)24(28(2,26)27)15-20(25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDZPSWWJAYASOPO-UHFFFAOYSA-N
MW466.40 g/mol
LogP2.87
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide

N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (PubChem CID 53279733) has the molecular formula C20H24BrN3O3S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
PubChem CID53279733
Molecular FormulaC20H24BrN3O3S
Molecular Weight466.40 g/mol
Exact Mass465.07
IUPAC NameN-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
SMILESCc1cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C20H24BrN3O3S/c1-16-14-18(8-9-19(16)21)24(28(2,26)27)15-20(25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
InChIKeyDZPSWWJAYASOPO-UHFFFAOYSA-N
XLogP2.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-(3-chloro-2-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1137013
N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163686
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-propan-2-ylphenyl)methanesulfonamide
CID 30262751
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 51342932
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30269019
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2228984
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-phenoxyphenyl)methanesulfonamide
CID 126132968

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide (CID 53279733) is N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is Cc1cc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
The InChIKey is DZPSWWJAYASOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3S/c1-16-14-18(8-9-19(16)21)24(28(2,26)27)15-20(25)23-12-10-22(11-13-23)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide?
N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide has a molecular weight of 466.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 53279733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).