methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate

C21H23NO4S2 — CID 22730780

IUPACmethyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
SMILESCCN(CC)S(=O)(=O)c1sc2ccc(-c3ccc(C(=O)OC)cc3)cc2c1C
InChIInChI=1S/C21H23NO4S2/c1-5-22(6-2)28(24,25)21-14(3)18-13-17(11-12-19(18)27-21)15-7-9-16(10-8-15)20(23)26-4/h7-13H,5-6H2,1-4H3
InChIKeyPMPZYWZMKSURPQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.69
Rot. Bonds6

About methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate

methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate (PubChem CID 22730780) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
PubChem CID22730780
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Namemethyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
SMILESCCN(CC)S(=O)(=O)c1sc2ccc(-c3ccc(C(=O)OC)cc3)cc2c1C
InChIInChI=1S/C21H23NO4S2/c1-5-22(6-2)28(24,25)21-14(3)18-13-17(11-12-19(18)27-21)15-7-9-16(10-8-15)20(23)26-4/h7-13H,5-6H2,1-4H3
InChIKeyPMPZYWZMKSURPQ-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The IUPAC name of methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate (CID 22730780) is methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate is CCN(CC)S(=O)(=O)c1sc2ccc(-c3ccc(C(=O)OC)cc3)cc2c1C.
What is the InChIKey of methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
The InChIKey is PMPZYWZMKSURPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-5-22(6-2)28(24,25)21-14(3)18-13-17(11-12-19(18)27-21)15-7-9-16(10-8-15)20(23)26-4/h7-13H,5-6H2,1-4H3.
What are the key properties of methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate?
methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate has a molecular weight of 417.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate is sourced from PubChem (CID 22730780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).