N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide

C22H26FNO4S — CID 110155023

IUPACN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H26FNO4S/c1-4-21(25)24-22(2)13-19(15-5-9-17(23)10-6-15)28-20(14-22)16-7-11-18(12-8-16)29(3,26)27/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,25)/t19-,20+,22-/m0/s1
InChIKeyIMFVBJMYHNFNJR-VWPQPMDRSA-N
MW419.52 g/mol
LogP4.11
Rot. Bonds5

About N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide

N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide (PubChem CID 110155023) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide
PubChem CID110155023
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC NameN-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide
SMILESCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H26FNO4S/c1-4-21(25)24-22(2)13-19(15-5-9-17(23)10-6-15)28-20(14-22)16-7-11-18(12-8-16)29(3,26)27/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,25)/t19-,20+,22-/m0/s1
InChIKeyIMFVBJMYHNFNJR-VWPQPMDRSA-N
XLogP4.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3,4-difluorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155085
N-[(2S,6R)-2,6-bis(3-chlorophenyl)-4-methyloxan-4-yl]propanamide
CID 110155144
N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-phenoxyphenyl)oxan-4-yl]-3-hydroxypropanamide
CID 110076547
N-[(2R,4S,6S)-2-(3-chloro-4-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155055
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155056
N-[(2R,4R,6S)-2-(4-chloro-3-fluorophenyl)-6-(4-fluorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155192
N-[(2S,4R,6R)-2-(4-chlorophenyl)-4-methyl-6-[4-(2-oxopyrrolidin-1-yl)phenyl]oxan-4-yl]propanamide
CID 110155093
2-(4-chlorophenyl)-N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyloxan-4-yl]acetamide
CID 129459192
N-[(2S,4S,6R)-2-(4-chlorophenyl)-6-(2,5-difluorophenyl)-4-methyloxan-4-yl]acetamide
CID 110155068
N-[(2R,4S,6S)-2-(4-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-3-methoxypropanamide
CID 110155129
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
CID 110166409
N-[(2R,6S)-2,6-bis(4-fluorophenyl)oxan-4-yl]acetamide
CID 25098820

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide?
The IUPAC name of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide (CID 110155023) is N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide.
What is the SMILES notation for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide?
The canonical SMILES for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide is CCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide?
The InChIKey is IMFVBJMYHNFNJR-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-4-21(25)24-22(2)13-19(15-5-9-17(23)10-6-15)28-20(14-22)16-7-11-18(12-8-16)29(3,26)27/h5-12,19-20H,4,13-14H2,1-3H3,(H,24,25)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide?
N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide has a molecular weight of 419.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,6R)-2-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylphenyl)oxan-4-yl]propanamide is sourced from PubChem (CID 110155023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).