5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide

C12H18FNO4S2 — CID 71787214

IUPAC5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C12H18FNO4S2/c1-12(15,8-19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)18-2/h4-6,14-15H,7-8H2,1-3H3
InChIKeyNILXJOJHYIFISV-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.23
Rot. Bonds7

About 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide

5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide (PubChem CID 71787214) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
PubChem CID71787214
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C12H18FNO4S2/c1-12(15,8-19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)18-2/h4-6,14-15H,7-8H2,1-3H3
InChIKeyNILXJOJHYIFISV-UHFFFAOYSA-N
XLogP1.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835590
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
CID 122150626
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 86264013
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 103835697
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
5-fluoro-2-methoxy-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 53288976
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 110287793
2-amino-4-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242744
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961
5-amino-2-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242782
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide (CID 71787214) is 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC(C)(O)CSC.
What is the InChIKey of 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide?
The InChIKey is NILXJOJHYIFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-12(15,8-19-3)7-14-20(16,17)11-6-9(13)4-5-10(11)18-2/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide?
5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide has a molecular weight of 323.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 71787214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).