2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C12H13FN4O3S — CID 106081814

IUPAC2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c(F)c1
InChIInChI=1S/C12H13FN4O3S/c1-14-7-8-2-3-10(9(13)6-8)21(19,20)17-11-4-5-12(18)16-15-11/h2-6,14H,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyDKHSDKLCKMCDSE-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.43
Rot. Bonds5

About 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 106081814) has the molecular formula C12H13FN4O3S and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID106081814
Molecular FormulaC12H13FN4O3S
Molecular Weight312.33 g/mol
Exact Mass312.07
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c(F)c1
InChIInChI=1S/C12H13FN4O3S/c1-14-7-8-2-3-10(9(13)6-8)21(19,20)17-11-4-5-12(18)16-15-11/h2-6,14H,7H2,1H3,(H,15,17)(H,16,18)
InChIKeyDKHSDKLCKMCDSE-UHFFFAOYSA-N
XLogP0.43
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 106081814) is 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is DKHSDKLCKMCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3S/c1-14-7-8-2-3-10(9(13)6-8)21(19,20)17-11-4-5-12(18)16-15-11/h2-6,14H,7H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 312.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).