1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide

C12H18FNO4S — CID 56724259

IUPAC1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide
SMILESCOCC(C)(O)CNS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H18FNO4S/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyREGCWLBWDNYCDF-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.64
Rot. Bonds7

About 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide

1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide (PubChem CID 56724259) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide
PubChem CID56724259
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide
SMILESCOCC(C)(O)CNS(=O)(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H18FNO4S/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3
InChIKeyREGCWLBWDNYCDF-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluorophenyl)methylsulfonyl]-3-methoxy-2,2-dimethylpropanamide
CID 167798570
2,6-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501122
4-fluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501111
3-fluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzamide
CID 90500919
1-(3-fluorophenyl)-N-[2-(2-methoxyethylamino)ethyl]methanesulfonamide
CID 120717949
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]methanesulfonamide
CID 119973006
N-(1-amino-2-methylpropan-2-yl)-1-(3-fluorophenyl)methanesulfonamide
CID 119975492
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
N-(cyclopropylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 56513002
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984177
1-(3-chlorophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]methanesulfonamide
CID 90498317

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide (CID 56724259) is 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide is COCC(C)(O)CNS(=O)(=O)Cc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide?
The InChIKey is REGCWLBWDNYCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-12(15,9-18-2)8-14-19(16,17)7-10-4-3-5-11(13)6-10/h3-6,14-15H,7-9H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide?
1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(2-hydroxy-3-methoxy-2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 56724259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).