3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide

C13H14N4O3S — CID 106894620

IUPAC3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)12-6-9(5-10(14)7-12)13(18)15-8-11-3-2-4-16-17-11/h2-7H,8,14H2,1H3,(H,15,18)
InChIKeyCBJXWIBCPSNLDO-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.39
Rot. Bonds4

About 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide

3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide (PubChem CID 106894620) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
PubChem CID106894620
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide
SMILESCS(=O)(=O)c1cc(N)cc(C(=O)NCc2cccnn2)c1
InChIInChI=1S/C13H14N4O3S/c1-21(19,20)12-6-9(5-10(14)7-12)13(18)15-8-11-3-2-4-16-17-11/h2-7H,8,14H2,1H3,(H,15,18)
InChIKeyCBJXWIBCPSNLDO-UHFFFAOYSA-N
XLogP0.39
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-4-methyl-N-(pyridazin-3-ylmethyl)benzamide
CID 106894540
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62057200
3-amino-4-bromo-N-(pyridazin-3-ylmethyl)benzamide
CID 106894619
4-(aminomethyl)-N-(pyridazin-3-ylmethyl)benzamide
CID 106894633
2-tert-butyl-6-chloro-N-(pyridazin-3-ylmethyl)pyridine-4-carboxamide
CID 106895538
2-ethyl-6-hydrazinyl-N-(pyridazin-3-ylmethyl)pyridine-4-carboxamide
CID 106897765
3-amino-5-methylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55009778
5-iodo-N-(pyridazin-3-ylmethyl)thiophene-3-carboxamide
CID 106832300
3-amino-N-(2-methylsulfanylethyl)-5-methylsulfonylbenzamide
CID 63983246
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-methylsulfonylbenzamide
CID 115454014
3-amino-N-(pyridazin-3-ylmethyl)pyridine-2-carboxamide
CID 106896014
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfonylbenzamide
CID 114464857

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide?
The IUPAC name of 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide (CID 106894620) is 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide?
The canonical SMILES for 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide is CS(=O)(=O)c1cc(N)cc(C(=O)NCc2cccnn2)c1.
What is the InChIKey of 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide?
The InChIKey is CBJXWIBCPSNLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-21(19,20)12-6-9(5-10(14)7-12)13(18)15-8-11-3-2-4-16-17-11/h2-7H,8,14H2,1H3,(H,15,18).
What are the key properties of 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide?
3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide has a molecular weight of 306.35 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylsulfonyl-N-(pyridazin-3-ylmethyl)benzamide is sourced from PubChem (CID 106894620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).