4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile

C14H14N4O2S — CID 106895920

IUPAC4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNCc2cccnn2)cc1
InChIInChI=1S/C14H14N4O2S/c15-10-12-3-5-14(6-4-12)21(19,20)9-8-16-11-13-2-1-7-17-18-13/h1-7,16H,8-9,11H2
InChIKeyZOUXFNPUJBVHRB-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.91
Rot. Bonds6

About 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile

4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile (PubChem CID 106895920) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile
PubChem CID106895920
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)CCNCc2cccnn2)cc1
InChIInChI=1S/C14H14N4O2S/c15-10-12-3-5-14(6-4-12)21(19,20)9-8-16-11-13-2-1-7-17-18-13/h1-7,16H,8-9,11H2
InChIKeyZOUXFNPUJBVHRB-UHFFFAOYSA-N
XLogP0.91
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfonyl-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895585
2-propylsulfonyl-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895805
2-[2-(4-cyanophenyl)sulfonylethylamino]ethyl carbamate
CID 83210172
4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile
CID 106895718
3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
CID 106275947
4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
CID 83142179
4-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897525
4-[2-(4-bromoanilino)ethylsulfonyl]benzonitrile
CID 79497590
4-[2-(oxan-4-ylamino)ethylsulfonyl]benzonitrile
CID 79594515
4-phenyl-N-(pyridazin-3-ylmethyl)butan-1-amine
CID 106895580
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
N-(pyridazin-3-ylmethyl)formamide
CID 23498776

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile (CID 106895920) is 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)CCNCc2cccnn2)cc1.
What is the InChIKey of 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile?
The InChIKey is ZOUXFNPUJBVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-10-12-3-5-14(6-4-12)21(19,20)9-8-16-11-13-2-1-7-17-18-13/h1-7,16H,8-9,11H2.
What are the key properties of 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile?
4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile has a molecular weight of 302.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyridazin-3-ylmethylamino)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 106895920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).