N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

C19H22F2N2O4S — CID 70819027

IUPACN-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-c2ccc(F)cn2)c(F)c1
InChIInChI=1S/C19H22F2N2O4S/c1-2-28(24,25)23-18-7-8-26-11-13(18)12-27-15-4-5-16(17(21)9-15)19-6-3-14(20)10-22-19/h3-6,9-10,13,18,23H,2,7-8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyWZYFKJHDWRJZCN-SCLBCKFNSA-N
MW412.46 g/mol
LogP2.75
Rot. Bonds7

About N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (PubChem CID 70819027) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
PubChem CID70819027
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC NameN-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-c2ccc(F)cn2)c(F)c1
InChIInChI=1S/C19H22F2N2O4S/c1-2-28(24,25)23-18-7-8-26-11-13(18)12-27-15-4-5-16(17(21)9-15)19-6-3-14(20)10-22-19/h3-6,9-10,13,18,23H,2,7-8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyWZYFKJHDWRJZCN-SCLBCKFNSA-N
XLogP2.75
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (CID 70819027) is N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-c2ccc(F)cn2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The InChIKey is WZYFKJHDWRJZCN-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-2-28(24,25)23-18-7-8-26-11-13(18)12-27-15-4-5-16(17(21)9-15)19-6-3-14(20)10-22-19/h3-6,9-10,13,18,23H,2,7-8,11-12H2,1H3/t13-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide has a molecular weight of 412.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[[3-fluoro-4-(5-fluoro-2-pyridinyl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is sourced from PubChem (CID 70819027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).