methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate

C17H19NO5S — CID 86924134

IUPACmethyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NC2CCCc3occc32)c1
InChIInChI=1S/C17H19NO5S/c1-11-6-7-12(17(19)22-2)10-16(11)24(20,21)18-14-4-3-5-15-13(14)8-9-23-15/h6-10,14,18H,3-5H2,1-2H3
InChIKeyBXADNNPTQFYBPF-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.73
Rot. Bonds4

About methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate

methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate (PubChem CID 86924134) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate
PubChem CID86924134
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NC2CCCc3occc32)c1
InChIInChI=1S/C17H19NO5S/c1-11-6-7-12(17(19)22-2)10-16(11)24(20,21)18-14-4-3-5-15-13(14)8-9-23-15/h6-10,14,18H,3-5H2,1-2H3
InChIKeyBXADNNPTQFYBPF-UHFFFAOYSA-N
XLogP2.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzamide
CID 86924126
4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
CID 60734219
methyl 3-[(4-aminocyclohexyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 119970907
methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate
CID 43597879
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
3,4-diethoxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
CID 86924122
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
methyl 3-[(2-amino-1-cyclopentylethyl)sulfamoyl]-4-methylbenzoate
CID 120584848
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide
CID 55571263
(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 124625423

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate (CID 86924134) is methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NC2CCCc3occc32)c1.
What is the InChIKey of methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate?
The InChIKey is BXADNNPTQFYBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-6-7-12(17(19)22-2)10-16(11)24(20,21)18-14-4-3-5-15-13(14)8-9-23-15/h6-10,14,18H,3-5H2,1-2H3.
What are the key properties of methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate?
methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate has a molecular weight of 349.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate is sourced from PubChem (CID 86924134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).