methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate

C19H19NO6S — CID 2910878

IUPACmethyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCOCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)OC
InChIInChI=1S/C19H19NO6S/c1-12-4-7-14(8-5-12)27(22,23)20-13-6-9-16-15(10-13)18(19(21)25-3)17(26-16)11-24-2/h4-10,20H,11H2,1-3H3
InChIKeyDZQUZQCDXALPKV-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.48
Rot. Bonds6

About methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate

methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 2910878) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID2910878
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCOCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)OC
InChIInChI=1S/C19H19NO6S/c1-12-4-7-14(8-5-12)27(22,23)20-13-6-9-16-15(10-13)18(19(21)25-3)17(26-16)11-24-2/h4-10,20H,11H2,1-3H3
InChIKeyDZQUZQCDXALPKV-UHFFFAOYSA-N
XLogP3.48
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 2910878) is methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate is COCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)OC.
What is the InChIKey of methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is DZQUZQCDXALPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-12-4-7-14(8-5-12)27(22,23)20-13-6-9-16-15(10-13)18(19(21)25-3)17(26-16)11-24-2/h4-10,20H,11H2,1-3H3.
What are the key properties of methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate?
methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethyl)-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2910878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).