methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate

C17H18N2O7S — CID 3358404

IUPACmethyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O7S/c1-24-14-10-9-13(15(18-14)25-2)19(27(4,22)23)16(20)11-5-7-12(8-6-11)17(21)26-3/h5-10H,1-4H3
InChIKeyZFFRCGCUYLMOMO-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate

methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate (PubChem CID 3358404) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate
PubChem CID3358404
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Namemethyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18N2O7S/c1-24-14-10-9-13(15(18-14)25-2)19(27(4,22)23)16(20)11-5-7-12(8-6-11)17(21)26-3/h5-10H,1-4H3
InChIKeyZFFRCGCUYLMOMO-UHFFFAOYSA-N
XLogP1.49
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate (CID 3358404) is methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(c2ccc(OC)nc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate?
The InChIKey is ZFFRCGCUYLMOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-24-14-10-9-13(15(18-14)25-2)19(27(4,22)23)16(20)11-5-7-12(8-6-11)17(21)26-3/h5-10H,1-4H3.
What are the key properties of methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate?
methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate has a molecular weight of 394.41 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,6-dimethoxy-3-pyridinyl)-methylsulfonylcarbamoyl]benzoate is sourced from PubChem (CID 3358404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).