N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide

C14H20FNO4S — CID 11695397

IUPACN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20FNO4S/c1-9(2)14(18)16-12(8-15)13(17)10-4-6-11(7-5-10)21(3,19)20/h4-7,9,12-13,17H,8H2,1-3H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyRKBMQOSWXMBDNW-CHWSQXEVSA-N
MW317.38 g/mol
LogP1.23
Rot. Bonds6

About N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide

N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide (PubChem CID 11695397) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide
PubChem CID11695397
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC NameN-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H20FNO4S/c1-9(2)14(18)16-12(8-15)13(17)10-4-6-11(7-5-10)21(3,19)20/h4-7,9,12-13,17H,8H2,1-3H3,(H,16,18)/t12-,13-/m1/s1
InChIKeyRKBMQOSWXMBDNW-CHWSQXEVSA-N
XLogP1.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide (CID 11695397) is N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H](CF)[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide?
The InChIKey is RKBMQOSWXMBDNW-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-9(2)14(18)16-12(8-15)13(17)10-4-6-11(7-5-10)21(3,19)20/h4-7,9,12-13,17H,8H2,1-3H3,(H,16,18)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide?
N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide has a molecular weight of 317.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 11695397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).