methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate

C18H21NO4S — CID 2980100

IUPACmethyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)17(13(11)3)24(21,22)19-16-8-6-15(7-9-16)18(20)23-5/h6-10,19H,1-5H3
InChIKeyVMBUEMASGGOONT-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate

methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate (PubChem CID 2980100) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate
PubChem CID2980100
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)17(13(11)3)24(21,22)19-16-8-6-15(7-9-16)18(20)23-5/h6-10,19H,1-5H3
InChIKeyVMBUEMASGGOONT-UHFFFAOYSA-N
XLogP3.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate (CID 2980100) is methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.
What is the InChIKey of methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate?
The InChIKey is VMBUEMASGGOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)17(13(11)3)24(21,22)19-16-8-6-15(7-9-16)18(20)23-5/h6-10,19H,1-5H3.
What are the key properties of methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate?
methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate has a molecular weight of 347.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2980100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).