1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide

C12H18FNO4S — CID 54999330

IUPAC1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H18FNO4S/c1-14(7-12(15)8-18-2)19(16,17)9-10-3-5-11(13)6-4-10/h3-6,12,15H,7-9H2,1-2H3
InChIKeyUZFGEAGWDPCKMX-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.59
Rot. Bonds7

About 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide

1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide (PubChem CID 54999330) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
PubChem CID54999330
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
SMILESCOCC(O)CN(C)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H18FNO4S/c1-14(7-12(15)8-18-2)19(16,17)9-10-3-5-11(13)6-4-10/h3-6,12,15H,7-9H2,1-2H3
InChIKeyUZFGEAGWDPCKMX-UHFFFAOYSA-N
XLogP0.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54999282
1-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylmethanesulfonamide
CID 110663722
3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 54941944
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
CID 100857627
N-(2-bromo-3-methoxypropyl)-N-methyl-1-phenylmethanesulfonamide
CID 80673066
N-(2-hydroxy-3-methoxypropyl)-N-methyl-2-methylsulfonylethanesulfonamide
CID 63242741
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene
CID 167792527
1-(4-fluorophenyl)-3-[(2-hydroxy-3-methoxypropyl)-methylamino]propan-1-one
CID 62029566
1-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylmethanesulfonamide
CID 43576201
4-bromo-3-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103880498
5-amino-2,3-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 65020928

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide (CID 54999330) is 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide is COCC(O)CN(C)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide?
The InChIKey is UZFGEAGWDPCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-14(7-12(15)8-18-2)19(16,17)9-10-3-5-11(13)6-4-10/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide?
1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 54999330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).