(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol

C16H18FNO3S — CID 99857846

IUPAC(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol
SMILESC[C@@H](Nc1ccc(S(C)(=O)=O)cc1)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3S/c1-11(16(19)12-3-5-13(17)6-4-12)18-14-7-9-15(10-8-14)22(2,20)21/h3-11,16,18-19H,1-2H3/t11-,16-/m1/s1
InChIKeyWJDAREFJUUKLNW-BDJLRTHQSA-N
MW323.39 g/mol
LogP2.76
Rot. Bonds5

About (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol

(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol (PubChem CID 99857846) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol
PubChem CID99857846
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol
SMILESC[C@@H](Nc1ccc(S(C)(=O)=O)cc1)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3S/c1-11(16(19)12-3-5-13(17)6-4-12)18-14-7-9-15(10-8-14)22(2,20)21/h3-11,16,18-19H,1-2H3/t11-,16-/m1/s1
InChIKeyWJDAREFJUUKLNW-BDJLRTHQSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
N-(1,1-difluoropropan-2-yl)-4-methylsulfonylaniline
CID 102867799
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
N-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43488878
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43124343
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 46828347
N-fluoro-4-methylsulfonylaniline
CID 87383666
(2S)-2-amino-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-ol
CID 69143338

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol?
The IUPAC name of (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol (CID 99857846) is (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol?
The canonical SMILES for (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol is C[C@@H](Nc1ccc(S(C)(=O)=O)cc1)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol?
The InChIKey is WJDAREFJUUKLNW-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-11(16(19)12-3-5-13(17)6-4-12)18-14-7-9-15(10-8-14)22(2,20)21/h3-11,16,18-19H,1-2H3/t11-,16-/m1/s1.
What are the key properties of (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol?
(1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol has a molecular weight of 323.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-fluorophenyl)-2-(4-methylsulfonylanilino)propan-1-ol is sourced from PubChem (CID 99857846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).