4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C12H18FNO3S2 — CID 112666946

IUPAC4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S2/c1-9-6-11(7-10(8-15)12(9)13)19(16,17)14(2)4-5-18-3/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMKGYQKITBXEPBT-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.61
Rot. Bonds6

About 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112666946) has the molecular formula C12H18FNO3S2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112666946
Molecular FormulaC12H18FNO3S2
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S2/c1-9-6-11(7-10(8-15)12(9)13)19(16,17)14(2)4-5-18-3/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMKGYQKITBXEPBT-UHFFFAOYSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 81435406
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
CID 81435105
N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81427215
2-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435612
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112666946) is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is MKGYQKITBXEPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S2/c1-9-6-11(7-10(8-15)12(9)13)19(16,17)14(2)4-5-18-3/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 307.41 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112666946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).