N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide

C12H13N7O2S — CID 42063375

IUPACN-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc3nnnn3n2)c1
InChIInChI=1S/C12H13N7O2S/c1-22(20,21)16-10-4-2-3-9(7-10)8-13-11-5-6-12-14-17-18-19(12)15-11/h2-7,16H,8H2,1H3,(H,13,15)
InChIKeyNNNMKYZLVUPXET-UHFFFAOYSA-N
MW319.35 g/mol
LogP0.50
Rot. Bonds5

About N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide

N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide (PubChem CID 42063375) has the molecular formula C12H13N7O2S and a molecular weight of 319.35 g/mol. Its IUPAC name is N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide
PubChem CID42063375
Molecular FormulaC12H13N7O2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC NameN-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CNc2ccc3nnnn3n2)c1
InChIInChI=1S/C12H13N7O2S/c1-22(20,21)16-10-4-2-3-9(7-10)8-13-11-5-6-12-14-17-18-19(12)15-11/h2-7,16H,8H2,1H3,(H,13,15)
InChIKeyNNNMKYZLVUPXET-UHFFFAOYSA-N
XLogP0.50
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide (CID 42063375) is N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNc2ccc3nnnn3n2)c1.
What is the InChIKey of N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide?
The InChIKey is NNNMKYZLVUPXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2S/c1-22(20,21)16-10-4-2-3-9(7-10)8-13-11-5-6-12-14-17-18-19(12)15-11/h2-7,16H,8H2,1H3,(H,13,15).
What are the key properties of N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide?
N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide has a molecular weight of 319.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(tetrazolo[1,5-b]pyridazin-6-ylamino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 42063375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).