methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate

C14H17N5O4S — CID 113049450

IUPACmethyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NS(=O)(=O)N(C)C)nn2)c1
InChIInChI=1S/C14H17N5O4S/c1-19(2)24(21,22)18-13-8-7-12(16-17-13)15-11-6-4-5-10(9-11)14(20)23-3/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyCLTXEKXAPSNOJD-UHFFFAOYSA-N
MW351.39 g/mol
LogP1.23
Rot. Bonds6

About methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate

methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate (PubChem CID 113049450) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
PubChem CID113049450
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Namemethyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NS(=O)(=O)N(C)C)nn2)c1
InChIInChI=1S/C14H17N5O4S/c1-19(2)24(21,22)18-13-8-7-12(16-17-13)15-11-6-4-5-10(9-11)14(20)23-3/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyCLTXEKXAPSNOJD-UHFFFAOYSA-N
XLogP1.23
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[6-(2,2-dimethylpropanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049402
3-(3,4-dimethoxyanilino)-6-(dimethylsulfamoylamino)pyridazine
CID 113048909
methyl 3-[[6-(diethylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109124468
methyl 3-[[6-(phenylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126698
methyl 3-[[6-(cyclobutanecarbonylamino)pyridazin-3-yl]amino]benzoate
CID 113049442
methyl 3-[[6-(3-acetylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129789
methyl 3-[[6-(dipropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109126263
methyl 3-[[6-[(2-methoxybenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049413
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128785
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109111297
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 3-[[6-(ethylsulfonylamino)-3-pyridinyl]amino]benzoate
CID 113035362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate (CID 113049450) is methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(NS(=O)(=O)N(C)C)nn2)c1.
What is the InChIKey of methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate?
The InChIKey is CLTXEKXAPSNOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-19(2)24(21,22)18-13-8-7-12(16-17-13)15-11-6-4-5-10(9-11)14(20)23-3/h4-9H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate?
methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate has a molecular weight of 351.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).