3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide

C12H19FN2O4S — CID 106308683

IUPAC3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1F
InChIInChI=1S/C12H19FN2O4S/c1-9-7-10(8-11(14)12(9)13)20(17,18)15-3-2-5-19-6-4-16/h7-8,15-16H,2-6,14H2,1H3
InChIKeyHTAMORWNUQEBFP-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.39
Rot. Bonds8

About 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide

3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide (PubChem CID 106308683) has the molecular formula C12H19FN2O4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
PubChem CID106308683
Molecular FormulaC12H19FN2O4S
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1F
InChIInChI=1S/C12H19FN2O4S/c1-9-7-10(8-11(14)12(9)13)20(17,18)15-3-2-5-19-6-4-16/h7-8,15-16H,2-6,14H2,1H3
InChIKeyHTAMORWNUQEBFP-UHFFFAOYSA-N
XLogP0.39
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylbenzenesulfonamide
CID 116791811
3-amino-4-fluoro-5-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515200
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
2-amino-N-[3-(2-hydroxyethoxy)propyl]-3,6-dimethylbenzenesulfonamide
CID 106308656
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide (CID 106308683) is 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCOCCO)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide?
The InChIKey is HTAMORWNUQEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S/c1-9-7-10(8-11(14)12(9)13)20(17,18)15-3-2-5-19-6-4-16/h7-8,15-16H,2-6,14H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide?
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide has a molecular weight of 306.36 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 106308683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).