2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

C13H11F3N2O2S — CID 95310179

IUPAC2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(F)c(F)cc1F)c1cccnc1
InChIInChI=1S/C13H11F3N2O2S/c1-8(9-3-2-4-17-7-9)18-21(19,20)13-6-11(15)10(14)5-12(13)16/h2-8,18H,1H3/t8-/m0/s1
InChIKeyXKYWUNRGTDAPTK-QMMMGPOBSA-N
MW316.30 g/mol
LogP2.54
Rot. Bonds4

About 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 95310179) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID95310179
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1cc(F)c(F)cc1F)c1cccnc1
InChIInChI=1S/C13H11F3N2O2S/c1-8(9-3-2-4-17-7-9)18-21(19,20)13-6-11(15)10(14)5-12(13)16/h2-8,18H,1H3/t8-/m0/s1
InChIKeyXKYWUNRGTDAPTK-QMMMGPOBSA-N
XLogP2.54
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
2,6-difluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111106
2,4,5-trimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 71954745
2-(aminomethyl)-5-fluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 106021137
2,3-dichloro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673104
3-hydroxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 81258843
3-amino-2,5-dimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 79885270
2-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523803
N-[4-methyl-3-(1-pyridin-3-ylethylsulfamoyl)phenyl]acetamide
CID 47007924
2,3,5,6-tetrafluoro-4-methoxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 18194304
methyl 3-methyl-4-(1-pyridin-3-ylethylsulfamoyl)benzoate
CID 49454216
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 18168761

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (CID 95310179) is 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1cc(F)c(F)cc1F)c1cccnc1.
What is the InChIKey of 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is XKYWUNRGTDAPTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8(9-3-2-4-17-7-9)18-21(19,20)13-6-11(15)10(14)5-12(13)16/h2-8,18H,1H3/t8-/m0/s1.
What are the key properties of 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 316.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 95310179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).