2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one

C22H23ClN4O3S — CID 55831047

IUPAC2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O3S/c23-21-20(15-25-27(22(21)28)16-18-6-2-1-3-7-18)24-14-17-8-10-19(11-9-17)31(29,30)26-12-4-5-13-26/h1-3,6-11,15,24H,4-5,12-14,16H2
InChIKeyYBUSHQQGDJIKEJ-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.34
Rot. Bonds7

About 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one

2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one (PubChem CID 55831047) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
PubChem CID55831047
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C22H23ClN4O3S/c23-21-20(15-25-27(22(21)28)16-18-6-2-1-3-7-18)24-14-17-8-10-19(11-9-17)31(29,30)26-12-4-5-13-26/h1-3,6-11,15,24H,4-5,12-14,16H2
InChIKeyYBUSHQQGDJIKEJ-UHFFFAOYSA-N
XLogP3.34
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-benzyl-4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
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6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
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5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one (CID 55831047) is 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one is O=c1c(Cl)c(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one?
The InChIKey is YBUSHQQGDJIKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c23-21-20(15-25-27(22(21)28)16-18-6-2-1-3-7-18)24-14-17-8-10-19(11-9-17)31(29,30)26-12-4-5-13-26/h1-3,6-11,15,24H,4-5,12-14,16H2.
What are the key properties of 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one?
2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one has a molecular weight of 458.97 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one is sourced from PubChem (CID 55831047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).