ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate

C20H25NO4S — CID 19683974

IUPACethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C20H25NO4S/c1-7-25-20(22)17-9-8-10-18(11-17)21-26(23,24)19-15(5)13(3)12(2)14(4)16(19)6/h8-11,21H,7H2,1-6H3
InChIKeyAICRUKHLLPVPBF-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.21
Rot. Bonds5

About ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate

ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate (PubChem CID 19683974) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
PubChem CID19683974
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C20H25NO4S/c1-7-25-20(22)17-9-8-10-18(11-17)21-26(23,24)19-15(5)13(3)12(2)14(4)16(19)6/h8-11,21H,7H2,1-6H3
InChIKeyAICRUKHLLPVPBF-UHFFFAOYSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
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ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
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ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 6465250
methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
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ethyl 3-acetamidobenzoate
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ethyl 3-[(1-ethyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 19683978

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate (CID 19683974) is ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1.
What is the InChIKey of ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate?
The InChIKey is AICRUKHLLPVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-7-25-20(22)17-9-8-10-18(11-17)21-26(23,24)19-15(5)13(3)12(2)14(4)16(19)6/h8-11,21H,7H2,1-6H3.
What are the key properties of ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate?
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate has a molecular weight of 375.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 19683974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).