3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide

C10H10FN5O3S — CID 114626331

IUPAC3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)Nc2nccnn2)cc1F
InChIInChI=1S/C10H10FN5O3S/c1-19-9-7(11)4-6(5-8(9)12)20(17,18)16-10-13-2-3-14-15-10/h2-5H,12H2,1H3,(H,13,15,16)
InChIKeyXJOXAYHIVRPBKC-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.40
Rot. Bonds4

About 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide (PubChem CID 114626331) has the molecular formula C10H10FN5O3S and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide
PubChem CID114626331
Molecular FormulaC10H10FN5O3S
Molecular Weight299.29 g/mol
Exact Mass299.05
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)Nc2nccnn2)cc1F
InChIInChI=1S/C10H10FN5O3S/c1-19-9-7(11)4-6(5-8(9)12)20(17,18)16-10-13-2-3-14-15-10/h2-5H,12H2,1H3,(H,13,15,16)
InChIKeyXJOXAYHIVRPBKC-UHFFFAOYSA-N
XLogP0.40
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-5-methyl-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386905
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312
3-amino-5-fluoro-4-methoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625412
3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327940
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-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
3-(aminomethyl)-4-fluoro-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387255
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106082078
5-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]pentanamide
CID 106233682

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide (CID 114626331) is 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)Nc2nccnn2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The InChIKey is XJOXAYHIVRPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O3S/c1-19-9-7(11)4-6(5-8(9)12)20(17,18)16-10-13-2-3-14-15-10/h2-5H,12H2,1H3,(H,13,15,16).
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide has a molecular weight of 299.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 114626331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).