N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide

C32H32ClN9O3S — CID 134148697

IUPACN-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCc5cn(Cc6ccccc6)nn5)c4)c(C)nc23)ccn1
InChIInChI=1S/C32H32ClN9O3S/c1-4-25-14-23(12-13-34-25)17-35-27-16-30(33)39-42-31(21(2)37-32(27)42)24-10-11-28(45-3)29(15-24)46(43,44)36-18-26-20-41(40-38-26)19-22-8-6-5-7-9-22/h5-16,20,35-36H,4,17-19H2,1-3H3
InChIKeyXMGGGLZEMLDQMP-UHFFFAOYSA-N
MW658.19 g/mol
LogP5.05
Rot. Bonds12

About N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide

N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 134148697) has the molecular formula C32H32ClN9O3S and a molecular weight of 658.19 g/mol. Its IUPAC name is N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
PubChem CID134148697
Molecular FormulaC32H32ClN9O3S
Molecular Weight658.19 g/mol
Exact Mass657.20
IUPAC NameN-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide
SMILESCCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCc5cn(Cc6ccccc6)nn5)c4)c(C)nc23)ccn1
InChIInChI=1S/C32H32ClN9O3S/c1-4-25-14-23(12-13-34-25)17-35-27-16-30(33)39-42-31(21(2)37-32(27)42)24-10-11-28(45-3)29(15-24)46(43,44)36-18-26-20-41(40-38-26)19-22-8-6-5-7-9-22/h5-16,20,35-36H,4,17-19H2,1-3H3
InChIKeyXMGGGLZEMLDQMP-UHFFFAOYSA-N
XLogP5.05
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.19
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide (CID 134148697) is N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide is CCc1cc(CNc2cc(Cl)nn3c(-c4ccc(OC)c(S(=O)(=O)NCc5cn(Cc6ccccc6)nn5)c4)c(C)nc23)ccn1.
What is the InChIKey of N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is XMGGGLZEMLDQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN9O3S/c1-4-25-14-23(12-13-34-25)17-35-27-16-30(33)39-42-31(21(2)37-32(27)42)24-10-11-28(45-3)29(15-24)46(43,44)36-18-26-20-41(40-38-26)19-22-8-6-5-7-9-22/h5-16,20,35-36H,4,17-19H2,1-3H3.
What are the key properties of N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide?
N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 658.19 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyltriazol-4-yl)methyl]-5-[6-chloro-8-[(2-ethyl-4-pyridinyl)methylamino]-2-methylimidazo[1,2-b]pyridazin-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 134148697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).