N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide

C21H26FN3O3S — CID 100781113

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-8-9-17(2)20(14-16)29(27,28)23(3)15-21(26)25-12-10-24(11-13-25)19-7-5-4-6-18(19)22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyHYSFLZBFQYHZIV-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.41
Rot. Bonds5

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

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide (PubChem CID 100781113) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
PubChem CID100781113
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H26FN3O3S/c1-16-8-9-17(2)20(14-16)29(27,28)23(3)15-21(26)25-12-10-24(11-13-25)19-7-5-4-6-18(19)22/h4-9,14H,10-13,15H2,1-3H3
InChIKeyHYSFLZBFQYHZIV-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60627449
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
ethyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938386
N-(2,5-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113124351
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26590795
N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 2336116
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167717
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912513

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide (CID 100781113) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide?
The InChIKey is HYSFLZBFQYHZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16-8-9-17(2)20(14-16)29(27,28)23(3)15-21(26)25-12-10-24(11-13-25)19-7-5-4-6-18(19)22/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 100781113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).