methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate

C14H17N3O4S — CID 6466039

IUPACmethyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cn(C)nc2C)c1
InChIInChI=1S/C14H17N3O4S/c1-9-5-6-11(14(18)21-4)7-12(9)16-22(19,20)13-8-17(3)15-10(13)2/h5-8,16H,1-4H3
InChIKeyPZUYABPXACTZJQ-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate

methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate (PubChem CID 6466039) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
PubChem CID6466039
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cn(C)nc2C)c1
InChIInChI=1S/C14H17N3O4S/c1-9-5-6-11(14(18)21-4)7-12(9)16-22(19,20)13-8-17(3)15-10(13)2/h5-8,16H,1-4H3
InChIKeyPZUYABPXACTZJQ-UHFFFAOYSA-N
XLogP1.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate (CID 6466039) is methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2cn(C)nc2C)c1.
What is the InChIKey of methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
The InChIKey is PZUYABPXACTZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-5-6-11(14(18)21-4)7-12(9)16-22(19,20)13-8-17(3)15-10(13)2/h5-8,16H,1-4H3.
What are the key properties of methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate?
methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate has a molecular weight of 323.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dimethylpyrazol-4-yl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 6466039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).