N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide

C20H18ClN5O2S — CID 90424961

IUPACN-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C20H18ClN5O2S/c1-29(27,28)25-16-9-15(12-22-13-16)18-10-19(20-17(21)7-8-26(20)24-18)23-11-14-5-3-2-4-6-14/h2-10,12-13,23,25H,11H2,1H3
InChIKeyKVUNZIXLPVZSLX-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.03
Rot. Bonds6

About N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide

N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 90424961) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide
PubChem CID90424961
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC NameN-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C20H18ClN5O2S/c1-29(27,28)25-16-9-15(12-22-13-16)18-10-19(20-17(21)7-8-26(20)24-18)23-11-14-5-3-2-4-6-14/h2-10,12-13,23,25H,11H2,1H3
InChIKeyKVUNZIXLPVZSLX-UHFFFAOYSA-N
XLogP4.03
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide (CID 90424961) is N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is KVUNZIXLPVZSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-29(27,28)25-16-9-15(12-22-13-16)18-10-19(20-17(21)7-8-26(20)24-18)23-11-14-5-3-2-4-6-14/h2-10,12-13,23,25H,11H2,1H3.
What are the key properties of N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 427.92 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 90424961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).