N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide

C21H24N4O2S — CID 113040855

IUPACN-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C21H24N4O2S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)25-20-14-13-19(23-24-20)22-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyFQEKJAGQBZTKIX-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.19
Rot. Bonds6

About N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide

N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 113040855) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide
PubChem CID113040855
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C21H24N4O2S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)25-20-14-13-19(23-24-20)22-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyFQEKJAGQBZTKIX-UHFFFAOYSA-N
XLogP4.19
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(benzylamino)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 16942022
4-methyl-N-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]benzenesulfonamide
CID 16942030
N-[6-(benzylamino)pyridazin-3-yl]-4-chloro-3-methylbenzenesulfonamide
CID 113040848
N-[6-(2-phenylethylamino)pyridazin-3-yl]benzenesulfonamide
CID 16941820
4-tert-butyl-N-[6-(propan-2-ylamino)pyridazin-3-yl]benzenesulfonamide
CID 113038031
4-tert-butyl-N-[6-(N-methylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113046015
N-[6-[(2-methylphenyl)methylamino]pyridazin-3-yl]benzenesulfonamide
CID 113040931
4-chloro-N-[6-(2-phenylethylamino)pyridazin-3-yl]benzenesulfonamide
CID 16941890
3-methyl-N-[6-[(3-methylphenyl)methylamino]pyridazin-3-yl]benzenesulfonamide
CID 113041051
N-[6-(benzylamino)pyridazin-3-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 113040841
4-(benzylamino)-N-pyridin-2-ylbenzenesulfonamide
CID 67330648
4-tert-butyl-N-[6-(pyridin-4-ylmethylamino)-3-pyridinyl]benzenesulfonamide
CID 113012992

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide (CID 113040855) is N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(NCc3ccccc3)nn2)cc1.
What is the InChIKey of N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is FQEKJAGQBZTKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-21(2,3)17-9-11-18(12-10-17)28(26,27)25-20-14-13-19(23-24-20)22-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide?
N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 396.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzylamino)pyridazin-3-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 113040855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).