N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide

C18H22FN3O2S — CID 169372003

IUPACN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCN(C)CC2)cc1
InChIInChI=1S/C18H22FN3O2S/c1-14-6-8-15(9-7-14)25(23,24)20-17-5-3-4-16(19)18(17)22-12-10-21(2)11-13-22/h3-9,20H,10-13H2,1-2H3
InChIKeyAWJITKNKZYSNRO-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.69
Rot. Bonds4

About N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169372003) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169372003
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC NameN-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCN(C)CC2)cc1
InChIInChI=1S/C18H22FN3O2S/c1-14-6-8-15(9-7-14)25(23,24)20-17-5-3-4-16(19)18(17)22-12-10-21(2)11-13-22/h3-9,20H,10-13H2,1-2H3
InChIKeyAWJITKNKZYSNRO-UHFFFAOYSA-N
XLogP2.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluoro-2-formylphenyl)-4-methylbenzenesulfonamide
CID 132509796
4-[(2-fluorophenyl)sulfamoyl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 4787079
4-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-5-yl)benzenesulfonamide
CID 110713352
N-(2-fluorophenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168514445
N-[2-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371936
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 5013435
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-2,3-dihydroindole-1-carboxylate
CID 169370615
N-[2-(7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methylsulfonylthiophene-2-sulfonamide
CID 163241589
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 78787086
1-(2-bromo-6-fluorophenyl)-4-methylpiperazine
CID 139569555

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide (CID 169372003) is N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(F)c2N2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is AWJITKNKZYSNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-14-6-8-15(9-7-14)25(23,24)20-17-5-3-4-16(19)18(17)22-12-10-21(2)11-13-22/h3-9,20H,10-13H2,1-2H3.
What are the key properties of N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 363.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169372003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).