N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide

C17H18F4N2O2S — CID 176509431

IUPACN-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide
SMILESCCN([C@@H](C)c1ccc(C(F)(F)F)c(C)c1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C17H18F4N2O2S/c1-4-23(26(24,25)15-8-14(18)9-22-10-15)12(3)13-5-6-16(11(2)7-13)17(19,20)21/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyXACICYIFSBFYPK-LBPRGKRZSA-N
MW390.40 g/mol
LogP4.32
Rot. Bonds5

About N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide

N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide (PubChem CID 176509431) has the molecular formula C17H18F4N2O2S and a molecular weight of 390.40 g/mol. Its IUPAC name is N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide
PubChem CID176509431
Molecular FormulaC17H18F4N2O2S
Molecular Weight390.40 g/mol
Exact Mass390.10
IUPAC NameN-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide
SMILESCCN([C@@H](C)c1ccc(C(F)(F)F)c(C)c1)S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C17H18F4N2O2S/c1-4-23(26(24,25)15-8-14(18)9-22-10-15)12(3)13-5-6-16(11(2)7-13)17(19,20)21/h5-10,12H,4H2,1-3H3/t12-/m0/s1
InChIKeyXACICYIFSBFYPK-LBPRGKRZSA-N
XLogP4.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide (CID 176509431) is N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide is CCN([C@@H](C)c1ccc(C(F)(F)F)c(C)c1)S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide?
The InChIKey is XACICYIFSBFYPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F4N2O2S/c1-4-23(26(24,25)15-8-14(18)9-22-10-15)12(3)13-5-6-16(11(2)7-13)17(19,20)21/h5-10,12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide?
N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide has a molecular weight of 390.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-N-[(1S)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 176509431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).