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

C23H30FN3O3S — CID 100684931

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C23H30FN3O3S/c1-18-8-6-11-21(19(18)2)25-14-16-26(17-15-25)23(28)12-7-13-27(31(3,29)30)22-10-5-4-9-20(22)24/h4-6,8-11H,7,12-17H2,1-3H3
InChIKeyZVZLPYFWFYHSOT-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.34
Rot. Bonds7

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

N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide (PubChem CID 100684931) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide
PubChem CID100684931
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide
SMILESCc1cccc(N2CCN(C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C23H30FN3O3S/c1-18-8-6-11-21(19(18)2)25-14-16-26(17-15-25)23(28)12-7-13-27(31(3,29)30)22-10-5-4-9-20(22)24/h4-6,8-11H,7,12-17H2,1-3H3
InChIKeyZVZLPYFWFYHSOT-UHFFFAOYSA-N
XLogP3.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
N-(2-fluorophenyl)-N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]methanesulfonamide
CID 133162392
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
tert-butyl N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylcarbamate
CID 60596264
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;1-fluoro-2-methylbenzene
CID 144750411
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-(2,3-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113168884
N-(2-ethoxyphenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]methanesulfonamide
CID 53286864
N-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]methanesulfonamide
CID 113140833
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-N-(2-fluorophenyl)methanesulfonamide
CID 113143438
N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylphenyl)methanesulfonamide
CID 113141610

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide (CID 100684931) is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide is Cc1cccc(N2CCN(C(=O)CCCN(c3ccccc3F)S(C)(=O)=O)CC2)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide?
The InChIKey is ZVZLPYFWFYHSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-18-8-6-11-21(19(18)2)25-14-16-26(17-15-25)23(28)12-7-13-27(31(3,29)30)22-10-5-4-9-20(22)24/h4-6,8-11H,7,12-17H2,1-3H3.
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide?
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-N-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 100684931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).