2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide

C19H22F3N3O2S — CID 52858348

IUPAC2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1F)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H22F3N3O2S/c1-13(23-28(26,27)19-6-4-15(21)12-17(19)22)16-11-14(20)3-5-18(16)25-9-7-24(2)8-10-25/h3-6,11-13,23H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyUWFUACCDISEURR-ZDUSSCGKSA-N
MW413.47 g/mol
LogP2.90
Rot. Bonds5

About 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide

2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 52858348) has the molecular formula C19H22F3N3O2S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID52858348
Molecular FormulaC19H22F3N3O2S
Molecular Weight413.47 g/mol
Exact Mass413.14
IUPAC Name2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1F)c1cc(F)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H22F3N3O2S/c1-13(23-28(26,27)19-6-4-15(21)12-17(19)22)16-11-14(20)3-5-18(16)25-9-7-24(2)8-10-25/h3-6,11-13,23H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyUWFUACCDISEURR-ZDUSSCGKSA-N
XLogP2.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide (CID 52858348) is 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(F)cc1F)c1cc(F)ccc1N1CCN(C)CC1.
What is the InChIKey of 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is UWFUACCDISEURR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F3N3O2S/c1-13(23-28(26,27)19-6-4-15(21)12-17(19)22)16-11-14(20)3-5-18(16)25-9-7-24(2)8-10-25/h3-6,11-13,23H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide?
2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 413.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 52858348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).