3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide

C12H19FN2O4S2 — CID 114626195

IUPAC3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCC(C)S(C)=O)cc1F
InChIInChI=1S/C12H19FN2O4S2/c1-8(20(3)16)4-5-15-21(17,18)9-6-10(13)12(19-2)11(14)7-9/h6-8,15H,4-5,14H2,1-3H3
InChIKeySEUVIEQBWQZFFN-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.85
Rot. Bonds7

About 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide (PubChem CID 114626195) has the molecular formula C12H19FN2O4S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
PubChem CID114626195
Molecular FormulaC12H19FN2O4S2
Molecular Weight338.43 g/mol
Exact Mass338.08
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCC(C)S(C)=O)cc1F
InChIInChI=1S/C12H19FN2O4S2/c1-8(20(3)16)4-5-15-21(17,18)9-6-10(13)12(19-2)11(14)7-9/h6-8,15H,4-5,14H2,1-3H3
InChIKeySEUVIEQBWQZFFN-UHFFFAOYSA-N
XLogP0.85
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
CID 114625133
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
5-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]pentanamide
CID 106233682
3-amino-5-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methoxybenzenesulfonamide
CID 106308791
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5-fluoro-4-methoxybenzenesulfonamide
CID 106164718
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-N-(2-ethyl-4-hydroxybutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625939
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626124
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide (CID 114626195) is 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)NCCC(C)S(C)=O)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide?
The InChIKey is SEUVIEQBWQZFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S2/c1-8(20(3)16)4-5-15-21(17,18)9-6-10(13)12(19-2)11(14)7-9/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide is sourced from PubChem (CID 114626195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).