2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C18H14ClN5O2S — CID 7524223

IUPAC2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)nn12
InChIInChI=1S/C18H14ClN5O2S/c1-12-20-21-18-10-9-16(22-24(12)18)13-5-4-6-14(11-13)23-27(25,26)17-8-3-2-7-15(17)19/h2-11,23H,1H3
InChIKeyRTSOJBUTJHIPTP-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.55
Rot. Bonds4

About 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 7524223) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID7524223
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)nn12
InChIInChI=1S/C18H14ClN5O2S/c1-12-20-21-18-10-9-16(22-24(12)18)13-5-4-6-14(11-13)23-27(25,26)17-8-3-2-7-15(17)19/h2-11,23H,1H3
InChIKeyRTSOJBUTJHIPTP-UHFFFAOYSA-N
XLogP3.55
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 7524223) is 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is Cc1nnc2ccc(-c3cccc(NS(=O)(=O)c4ccccc4Cl)c3)nn12.
What is the InChIKey of 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is RTSOJBUTJHIPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-12-20-21-18-10-9-16(22-24(12)18)13-5-4-6-14(11-13)23-27(25,26)17-8-3-2-7-15(17)19/h2-11,23H,1H3.
What are the key properties of 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 399.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7524223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).