(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate

C18H21NO4S — CID 60606217

IUPAC(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-5-17(20)19-15-8-10-16(11-9-15)24(21,22)23-18-13(3)7-6-12(2)14(18)4/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyWESHRWCOHPRDLH-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.73
Rot. Bonds5

About (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate

(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate (PubChem CID 60606217) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate
PubChem CID60606217
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-5-17(20)19-15-8-10-16(11-9-15)24(21,22)23-18-13(3)7-6-12(2)14(18)4/h6-11H,5H2,1-4H3,(H,19,20)
InChIKeyWESHRWCOHPRDLH-UHFFFAOYSA-N
XLogP3.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-phenylphenyl) 4-(propanoylamino)benzenesulfonate
CID 60606362
2-methyl-N-[4-(propanoylamino)phenyl]-5-sulfamoylbenzamide
CID 55846368
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
2-(2,6-dimethylphenoxy)-N-(4-methylsulfonylphenyl)acetamide
CID 26239214
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
N-(4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791138
N-[4-[2-(propylamino)ethylsulfamoyl]phenyl]propanamide
CID 120715921
N-[4-[2-(ethylamino)ethylsulfamoyl]phenyl]propanamide;hydrochloride
CID 119973592
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]propanamide
CID 119964786
N-[4-[[2-(propylamino)acetyl]amino]phenyl]propanamide
CID 54818859
N-[4-[2-(2-methoxyethylamino)ethylsulfamoyl]phenyl]propanamide
CID 120717366

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate?
The IUPAC name of (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate (CID 60606217) is (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate?
The canonical SMILES for (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate is CCC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)cc1.
What is the InChIKey of (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate?
The InChIKey is WESHRWCOHPRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-5-17(20)19-15-8-10-16(11-9-15)24(21,22)23-18-13(3)7-6-12(2)14(18)4/h6-11H,5H2,1-4H3,(H,19,20).
What are the key properties of (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate?
(2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 4-(propanoylamino)benzenesulfonate is sourced from PubChem (CID 60606217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).