N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C21H26FN3O3S — CID 1163686

IUPACN-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1cc(C)cc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-12-17(2)14-20(13-16)25(29(3,27)28)15-21(26)24-10-8-23(9-11-24)19-6-4-18(22)5-7-19/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyJMXNBVWCHMVVJM-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.56
Rot. Bonds5

About N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 1163686) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID1163686
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1cc(C)cc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-12-17(2)14-20(13-16)25(29(3,27)28)15-21(26)24-10-8-23(9-11-24)19-6-4-18(22)5-7-19/h4-7,12-14H,8-11,15H2,1-3H3
InChIKeyJMXNBVWCHMVVJM-UHFFFAOYSA-N
XLogP2.56
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 1003145
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
CID 100771035
N-(2,3-dichlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1320179
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)methanesulfonamide
CID 113148483
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 53279733
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 126390694
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 4310490

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 1163686) is N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is Cc1cc(C)cc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is JMXNBVWCHMVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16-12-17(2)14-20(13-16)25(29(3,27)28)15-21(26)24-10-8-23(9-11-24)19-6-4-18(22)5-7-19/h4-7,12-14H,8-11,15H2,1-3H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 1163686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).