ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate

C17H22N2O4S — CID 155732612

IUPACethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC)ccc1NCC1=CCCC=C1
InChIInChI=1S/C17H22N2O4S/c1-3-23-17(20)15-11-14(24(21,22)18-2)9-10-16(15)19-12-13-7-5-4-6-8-13/h5,7-11,18-19H,3-4,6,12H2,1-2H3
InChIKeyRYEQWKXGMIMTLP-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.46
Rot. Bonds7

About ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate

ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate (PubChem CID 155732612) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate
PubChem CID155732612
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC)ccc1NCC1=CCCC=C1
InChIInChI=1S/C17H22N2O4S/c1-3-23-17(20)15-11-14(24(21,22)18-2)9-10-16(15)19-12-13-7-5-4-6-8-13/h5,7-11,18-19H,3-4,6,12H2,1-2H3
InChIKeyRYEQWKXGMIMTLP-UHFFFAOYSA-N
XLogP2.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate?
The IUPAC name of ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate (CID 155732612) is ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate?
The canonical SMILES for ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate is CCOC(=O)c1cc(S(=O)(=O)NC)ccc1NCC1=CCCC=C1.
What is the InChIKey of ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate?
The InChIKey is RYEQWKXGMIMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-23-17(20)15-11-14(24(21,22)18-2)9-10-16(15)19-12-13-7-5-4-6-8-13/h5,7-11,18-19H,3-4,6,12H2,1-2H3.
What are the key properties of ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate?
ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate has a molecular weight of 350.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexa-1,5-dien-1-ylmethylamino)-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 155732612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).