2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide

C12H13ClN4O2S — CID 106084094

IUPAC2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)Nc2cccnn2)c1
InChIInChI=1S/C12H13ClN4O2S/c1-14-8-9-4-5-10(13)11(7-9)20(18,19)17-12-3-2-6-15-16-12/h2-7,14H,8H2,1H3,(H,16,17)
InChIKeyVMQQOSFMFABNNO-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.65
Rot. Bonds5

About 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide

2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 106084094) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID106084094
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)Nc2cccnn2)c1
InChIInChI=1S/C12H13ClN4O2S/c1-14-8-9-4-5-10(13)11(7-9)20(18,19)17-12-3-2-6-15-16-12/h2-7,14H,8H2,1H3,(H,16,17)
InChIKeyVMQQOSFMFABNNO-UHFFFAOYSA-N
XLogP1.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide (CID 106084094) is 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide is CNCc1ccc(Cl)c(S(=O)(=O)Nc2cccnn2)c1.
What is the InChIKey of 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is VMQQOSFMFABNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-14-8-9-4-5-10(13)11(7-9)20(18,19)17-12-3-2-6-15-16-12/h2-7,14H,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide?
2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 312.78 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylaminomethyl)-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 106084094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).