3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide

C9H14FN3O5S2 — CID 114625133

IUPAC3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCS(N)(=O)=O)cc1F
InChIInChI=1S/C9H14FN3O5S2/c1-18-9-7(10)4-6(5-8(9)11)20(16,17)13-2-3-19(12,14)15/h4-5,13H,2-3,11H2,1H3,(H2,12,14,15)
InChIKeyRLMRTOIDQZDQMM-UHFFFAOYSA-N
MW327.36 g/mol
LogP-1.02
Rot. Bonds6

About 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide (PubChem CID 114625133) has the molecular formula C9H14FN3O5S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
PubChem CID114625133
Molecular FormulaC9H14FN3O5S2
Molecular Weight327.36 g/mol
Exact Mass327.04
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCCS(N)(=O)=O)cc1F
InChIInChI=1S/C9H14FN3O5S2/c1-18-9-7(10)4-6(5-8(9)11)20(16,17)13-2-3-19(12,14)15/h4-5,13H,2-3,11H2,1H3,(H2,12,14,15)
InChIKeyRLMRTOIDQZDQMM-UHFFFAOYSA-N
XLogP-1.02
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]pentanamide
CID 106233682
3-amino-5-fluoro-4-methoxy-N-(3-methylsulfinylbutyl)benzenesulfonamide
CID 114626195
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
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
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327940
3-amino-5-fluoro-4-methoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625412

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide (CID 114625133) is 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)NCCS(N)(=O)=O)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide?
The InChIKey is RLMRTOIDQZDQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O5S2/c1-18-9-7(10)4-6(5-8(9)11)20(16,17)13-2-3-19(12,14)15/h4-5,13H,2-3,11H2,1H3,(H2,12,14,15).
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide is sourced from PubChem (CID 114625133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).