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

C12H18FNO3S2 — CID 122150626

IUPAC3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C12H18FNO3S2/c1-9-4-10(13)6-11(5-9)19(16,17)14-7-12(2,15)8-18-3/h4-6,14-15H,7-8H2,1-3H3
InChIKeyWYMZSQHCTJYRCX-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.53
Rot. Bonds6

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

3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide (PubChem CID 122150626) has the molecular formula C12H18FNO3S2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
PubChem CID122150626
Molecular FormulaC12H18FNO3S2
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC Name3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C12H18FNO3S2/c1-9-4-10(13)6-11(5-9)19(16,17)14-7-12(2,15)8-18-3/h4-6,14-15H,7-8H2,1-3H3
InChIKeyWYMZSQHCTJYRCX-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
CID 71787214
2-bromo-4-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835590
3-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242953
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide (CID 122150626) is 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1cc(C)cc(F)c1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide?
The InChIKey is WYMZSQHCTJYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S2/c1-9-4-10(13)6-11(5-9)19(16,17)14-7-12(2,15)8-18-3/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide?
3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide has a molecular weight of 307.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 122150626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).