4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C18H19F4N3O2S — CID 8860759

IUPAC4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-24-8-10-25(11-9-24)17-7-2-13(18(20,21)22)12-16(17)23-28(26,27)15-5-3-14(19)4-6-15/h2-7,12,23H,8-11H2,1H3
InChIKeyZISQKSPXJFJGBB-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.40
Rot. Bonds4

About 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 8860759) has the molecular formula C18H19F4N3O2S and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID8860759
Molecular FormulaC18H19F4N3O2S
Molecular Weight417.43 g/mol
Exact Mass417.11
IUPAC Name4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19F4N3O2S/c1-24-8-10-25(11-9-24)17-7-2-13(18(20,21)22)12-16(17)23-28(26,27)15-5-3-14(19)4-6-15/h2-7,12,23H,8-11H2,1H3
InChIKeyZISQKSPXJFJGBB-UHFFFAOYSA-N
XLogP3.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
CID 134312328
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 78787086
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 74306910
N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-4-fluorobenzenesulfonamide
CID 20946704
N-[2-(4-tert-butylpiperazin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 172808620
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 8860759) is 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is CN1CCN(c2ccc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ZISQKSPXJFJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O2S/c1-24-8-10-25(11-9-24)17-7-2-13(18(20,21)22)12-16(17)23-28(26,27)15-5-3-14(19)4-6-15/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 417.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 8860759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).