4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C21H28FN3O2S — CID 18578239

IUPAC4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28FN3O2S/c1-16-4-6-18(7-5-16)20(25-12-10-24(3)11-13-25)15-23-28(26,27)21-9-8-19(22)14-17(21)2/h4-9,14,20,23H,10-13,15H2,1-3H3
InChIKeyUSMHOIBRKGLWAA-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.71
Rot. Bonds6

About 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 18578239) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID18578239
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H28FN3O2S/c1-16-4-6-18(7-5-16)20(25-12-10-24(3)11-13-25)15-23-28(26,27)21-9-8-19(22)14-17(21)2/h4-9,14,20,23H,10-13,15H2,1-3H3
InChIKeyUSMHOIBRKGLWAA-UHFFFAOYSA-N
XLogP2.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 18578239) is 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2ccc(F)cc2C)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is USMHOIBRKGLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-16-4-6-18(7-5-16)20(25-12-10-24(3)11-13-25)15-23-28(26,27)21-9-8-19(22)14-17(21)2/h4-9,14,20,23H,10-13,15H2,1-3H3.
What are the key properties of 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 18578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).