N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

C36H48F2N6O8S2 — CID 162043280

IUPACN-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-n2cc(C)cn2)c(F)c1.CCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cc(C)cn2)c(F)c1
InChIInChI=1S/2C18H24FN3O4S/c2*1-3-27(23,24)21-17-6-7-25-11-14(17)12-26-15-4-5-18(16(19)8-15)22-10-13(2)9-20-22/h2*4-5,8-10,14,17,21H,3,6-7,11-12H2,1-2H3/t2*14-,17+/m10/s1
InChIKeyYXOFZFOQQPEYNP-HTHSHRJRSA-N
MW794.94 g/mol
LogP4.09
Rot. Bonds14

About N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide

N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (PubChem CID 162043280) has the molecular formula C36H48F2N6O8S2 and a molecular weight of 794.94 g/mol. Its IUPAC name is N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
PubChem CID162043280
Molecular FormulaC36H48F2N6O8S2
Molecular Weight794.94 g/mol
Exact Mass794.29
IUPAC NameN-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-n2cc(C)cn2)c(F)c1.CCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cc(C)cn2)c(F)c1
InChIInChI=1S/2C18H24FN3O4S/c2*1-3-27(23,24)21-17-6-7-25-11-14(17)12-26-15-4-5-18(16(19)8-15)22-10-13(2)9-20-22/h2*4-5,8-10,14,17,21H,3,6-7,11-12H2,1-2H3/t2*14-,17+/m10/s1
InChIKeyYXOFZFOQQPEYNP-HTHSHRJRSA-N
XLogP4.09
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide (CID 162043280) is N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCOC[C@H]1COc1ccc(-n2cc(C)cn2)c(F)c1.CCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cc(C)cn2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
The InChIKey is YXOFZFOQQPEYNP-HTHSHRJRSA-N. The full InChI is InChI=1S/2C18H24FN3O4S/c2*1-3-27(23,24)21-17-6-7-25-11-14(17)12-26-15-4-5-18(16(19)8-15)22-10-13(2)9-20-22/h2*4-5,8-10,14,17,21H,3,6-7,11-12H2,1-2H3/t2*14-,17+/m10/s1.
What are the key properties of N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide?
N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide has a molecular weight of 794.94 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide;N-[(3R,4S)-3-[[3-fluoro-4-(4-methylpyrazol-1-yl)phenoxy]methyl]oxan-4-yl]ethanesulfonamide is sourced from PubChem (CID 162043280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).