3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile

C16H26N4O2S — CID 84586807

IUPAC3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCC(C)(C)CCS(C)(=O)=O)c(C#N)c1CC
InChIInChI=1S/C16H26N4O2S/c1-6-12-13(10-17)15(20-19-14(12)7-2)18-11-16(3,4)8-9-23(5,21)22/h6-9,11H2,1-5H3,(H,18,20)
InChIKeyLMJLRAFLSQIMHH-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.35
Rot. Bonds8

About 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile

3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 84586807) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID84586807
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCC(C)(C)CCS(C)(=O)=O)c(C#N)c1CC
InChIInChI=1S/C16H26N4O2S/c1-6-12-13(10-17)15(20-19-14(12)7-2)18-11-16(3,4)8-9-23(5,21)22/h6-9,11H2,1-5H3,(H,18,20)
InChIKeyLMJLRAFLSQIMHH-UHFFFAOYSA-N
XLogP2.35
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile (CID 84586807) is 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCC(C)(C)CCS(C)(=O)=O)c(C#N)c1CC.
What is the InChIKey of 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is LMJLRAFLSQIMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-6-12-13(10-17)15(20-19-14(12)7-2)18-11-16(3,4)8-9-23(5,21)22/h6-9,11H2,1-5H3,(H,18,20).
What are the key properties of 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile?
3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 338.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4-methylsulfonylbutyl)amino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 84586807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).