N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide

C18H23ClN4O4S — CID 142690378

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide
SMILESCc1cnn(CCS(C)(=O)=O)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C18H23ClN4O4S/c1-12-10-22-23(5-6-28(2,26)27)18(25)16(12)8-17(24)21-11-14-7-15(19)4-3-13(14)9-20/h3-4,7,10H,5-6,8-9,11,20H2,1-2H3,(H,21,24)
InChIKeyAIZBTTLAWJUOMR-UHFFFAOYSA-N
MW426.93 g/mol
LogP0.57
Rot. Bonds8

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide (PubChem CID 142690378) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide
PubChem CID142690378
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide
SMILESCc1cnn(CCS(C)(=O)=O)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C18H23ClN4O4S/c1-12-10-22-23(5-6-28(2,26)27)18(25)16(12)8-17(24)21-11-14-7-15(19)4-3-13(14)9-20/h3-4,7,10H,5-6,8-9,11,20H2,1-2H3,(H,21,24)
InChIKeyAIZBTTLAWJUOMR-UHFFFAOYSA-N
XLogP0.57
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[2-[2-(4-chlorophenyl)ethyl]-5-methyl-3-oxopyridazin-4-yl]acetamide
CID 142690612
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-[2-(6-methylpyrazin-2-yl)ethyl]-3-oxopyridazin-4-yl]acetamide
CID 142690728
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-3-oxo-2-(2-pyridin-2-ylethyl)pyridazin-4-yl]acetamide
CID 142690318
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[2-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-5-methyl-3-oxopyridazin-4-yl]acetamide
CID 142690576
N-[2-[5-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-4-methyl-6-oxopyridazin-1-yl]ethyl]-N-phenylcyclopropanecarboxamide
CID 142690649
N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[5-methyl-3-oxo-2-(2-pyrazol-1-ylethyl)pyridazin-4-yl]acetamide
CID 142690440
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690349
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[2-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethyl]-5-ethyl-3-oxopyridazin-4-yl]acetamide
CID 142690443
N-[[2-(1-aminoethylideneamino)-5-chlorophenyl]methyl]-2-[5-methyl-3-oxo-2-(2-phenylethyl)pyridazin-4-yl]acetamide
CID 142690587
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-2-oxo-1-(2-pyrazol-1-ylethyl)-3-pyridinyl]acetamide
CID 142690753
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(3-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690766
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690673

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide (CID 142690378) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide is Cc1cnn(CCS(C)(=O)=O)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide?
The InChIKey is AIZBTTLAWJUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-12-10-22-23(5-6-28(2,26)27)18(25)16(12)8-17(24)21-11-14-7-15(19)4-3-13(14)9-20/h3-4,7,10H,5-6,8-9,11,20H2,1-2H3,(H,21,24).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide has a molecular weight of 426.93 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[5-methyl-2-(2-methylsulfonylethyl)-3-oxopyridazin-4-yl]acetamide is sourced from PubChem (CID 142690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).