3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

C11H10F2N4O3S — CID 106081783

IUPAC3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1F
InChIInChI=1S/C11H10F2N4O3S/c12-7-1-2-8(11(13)6(7)5-14)21(19,20)17-9-3-4-10(18)16-15-9/h1-4H,5,14H2,(H,15,17)(H,16,18)
InChIKeyMPEXQWQQFHNFGL-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.31
Rot. Bonds4

About 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide

3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (PubChem CID 106081783) has the molecular formula C11H10F2N4O3S and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
PubChem CID106081783
Molecular FormulaC11H10F2N4O3S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
SMILESNCc1c(F)ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1F
InChIInChI=1S/C11H10F2N4O3S/c12-7-1-2-8(11(13)6(7)5-14)21(19,20)17-9-3-4-10(18)16-15-9/h1-4H,5,14H2,(H,15,17)(H,16,18)
InChIKeyMPEXQWQQFHNFGL-UHFFFAOYSA-N
XLogP0.31
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide (CID 106081783) is 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is NCc1c(F)ccc(S(=O)(=O)Nc2ccc(=O)[nH]n2)c1F.
What is the InChIKey of 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
The InChIKey is MPEXQWQQFHNFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O3S/c12-7-1-2-8(11(13)6(7)5-14)21(19,20)17-9-3-4-10(18)16-15-9/h1-4H,5,14H2,(H,15,17)(H,16,18).
What are the key properties of 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide?
3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide has a molecular weight of 316.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-difluoro-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106081783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).