methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate

C20H22N2O4S — CID 139888423

IUPACmethyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate
SMILESCOC(=O)C1CCC(C)=NN1S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-15-8-13-19(20(23)26-2)22(21-15)27(24,25)14-16-9-11-18(12-10-16)17-6-4-3-5-7-17/h3-7,9-12,19H,8,13-14H2,1-2H3
InChIKeySGSAZNYUOJLQCU-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.20
Rot. Bonds5

About methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate

methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate (PubChem CID 139888423) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate
PubChem CID139888423
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namemethyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate
SMILESCOC(=O)C1CCC(C)=NN1S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-15-8-13-19(20(23)26-2)22(21-15)27(24,25)14-16-9-11-18(12-10-16)17-6-4-3-5-7-17/h3-7,9-12,19H,8,13-14H2,1-2H3
InChIKeySGSAZNYUOJLQCU-UHFFFAOYSA-N
XLogP3.20
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate (CID 139888423) is methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate is COC(=O)C1CCC(C)=NN1S(=O)(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate?
The InChIKey is SGSAZNYUOJLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15-8-13-19(20(23)26-2)22(21-15)27(24,25)14-16-9-11-18(12-10-16)17-6-4-3-5-7-17/h3-7,9-12,19H,8,13-14H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate?
methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(4-phenylphenyl)methylsulfonyl]-4,5-dihydro-3H-pyridazine-3-carboxylate is sourced from PubChem (CID 139888423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).