2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one

C23H23ClN6O3S — CID 23474369

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)c(C)c1
InChIInChI=1S/C23H23ClN6O3S/c1-15-7-8-20(16(2)13-15)34(32,33)29-11-9-28(10-12-29)19-14-25-30(22(31)21(19)24)23-26-17-5-3-4-6-18(17)27-23/h3-8,13-14H,9-12H2,1-2H3,(H,26,27)
InChIKeyNCVPOKWHMVLKCA-UHFFFAOYSA-N
MW499.00 g/mol
LogP2.89
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one

2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one (PubChem CID 23474369) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
PubChem CID23474369
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)c(C)c1
InChIInChI=1S/C23H23ClN6O3S/c1-15-7-8-20(16(2)13-15)34(32,33)29-11-9-28(10-12-29)19-14-25-30(22(31)21(19)24)23-26-17-5-3-4-6-18(17)27-23/h3-8,13-14H,9-12H2,1-2H3,(H,26,27)
InChIKeyNCVPOKWHMVLKCA-UHFFFAOYSA-N
XLogP2.89
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
N-[4-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]piperazine-1-carbothioyl]cyclopentanecarboxamide
CID 2112312
(2R)-1-[1-(1H-benzimidazol-2-yl)-5-chloro-6-oxopyridazin-4-yl]pyrrolidine-2-carboxamide
CID 40716557
1-(3,4-dichlorophenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 991799
1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2114453
4-chloro-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpyridazin-3-one
CID 26451386
2-(1H-benzimidazol-2-yl)-4-chloro-5-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-one
CID 41189269
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
4-chloro-2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
CID 17130807
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260721
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896377
2-(1H-benzimidazol-2-yl)-4-chloro-5-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]pyridazin-3-one
CID 30639392

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one (CID 23474369) is 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one is Cc1ccc(S(=O)(=O)N2CCN(c3cnn(-c4nc5ccccc5[nH]4)c(=O)c3Cl)CC2)c(C)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one?
The InChIKey is NCVPOKWHMVLKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-15-7-8-20(16(2)13-15)34(32,33)29-11-9-28(10-12-29)19-14-25-30(22(31)21(19)24)23-26-17-5-3-4-6-18(17)27-23/h3-8,13-14H,9-12H2,1-2H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one?
2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one has a molecular weight of 499.00 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 23474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).