5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C12H13FN4O3S — CID 106081744

IUPAC5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C12H13FN4O3S/c1-7-9(13)4-8(6-14)5-10(7)21(19,20)17-11-2-3-12(18)16-15-11/h2-5H,6,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyYLKRWWLSCABSRK-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.48
Rot. Bonds4

About 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 106081744) has the molecular formula C12H13FN4O3S and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID106081744
Molecular FormulaC12H13FN4O3S
Molecular Weight312.33 g/mol
Exact Mass312.07
IUPAC Name5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C12H13FN4O3S/c1-7-9(13)4-8(6-14)5-10(7)21(19,20)17-11-2-3-12(18)16-15-11/h2-5H,6,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyYLKRWWLSCABSRK-UHFFFAOYSA-N
XLogP0.48
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 106081744) is 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is Cc1c(F)cc(CN)cc1S(=O)(=O)Nc1ccc(=O)[nH]n1.
What is the InChIKey of 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is YLKRWWLSCABSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3S/c1-7-9(13)4-8(6-14)5-10(7)21(19,20)17-11-2-3-12(18)16-15-11/h2-5H,6,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 312.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-fluoro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).