3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide

C12H19FN2O4S2 — CID 106308791

IUPAC3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCSCCCO)cc1F
InChIInChI=1S/C12H19FN2O4S2/c1-19-12-10(13)7-9(8-11(12)14)21(17,18)15-3-6-20-5-2-4-16/h7-8,15-16H,2-6,14H2,1H3
InChIKeyGSZHSKGHDFDTRK-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.81
Rot. Bonds9

About 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide

3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 106308791) has the molecular formula C12H19FN2O4S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID106308791
Molecular FormulaC12H19FN2O4S2
Molecular Weight338.43 g/mol
Exact Mass338.08
IUPAC Name3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCSCCCO)cc1F
InChIInChI=1S/C12H19FN2O4S2/c1-19-12-10(13)7-9(8-11(12)14)21(17,18)15-3-6-20-5-2-4-16/h7-8,15-16H,2-6,14H2,1H3
InChIKeyGSZHSKGHDFDTRK-UHFFFAOYSA-N
XLogP0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]pentanamide
CID 106233682
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
CID 114625133
3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
CID 114626195
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625939
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
2-amino-5-bromo-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 106308718

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide (CID 106308791) is 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide is COc1c(N)cc(S(=O)(=O)NCCSCCCO)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is GSZHSKGHDFDTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S2/c1-19-12-10(13)7-9(8-11(12)14)21(17,18)15-3-6-20-5-2-4-16/h7-8,15-16H,2-6,14H2,1H3.
What are the key properties of 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide?
3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 106308791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).