2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid

C21H23N3O6S — CID 71602348

IUPAC2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid
SMILESCC(C)(C)NS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H23N3O6S/c1-21(2,3)24-31(28,29)17(19-23-15-6-4-5-7-16(15)30-19)12-13-8-10-14(11-9-13)22-18(25)20(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyJJPZNOGLTIGDCA-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid

2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid (PubChem CID 71602348) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid
PubChem CID71602348
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid
SMILESCC(C)(C)NS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C21H23N3O6S/c1-21(2,3)24-31(28,29)17(19-23-15-6-4-5-7-16(15)30-19)12-13-8-10-14(11-9-13)22-18(25)20(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyJJPZNOGLTIGDCA-UHFFFAOYSA-N
XLogP2.85
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid (CID 71602348) is 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid is CC(C)(C)NS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid?
The InChIKey is JJPZNOGLTIGDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-21(2,3)24-31(28,29)17(19-23-15-6-4-5-7-16(15)30-19)12-13-8-10-14(11-9-13)22-18(25)20(26)27/h4-11,17,24H,12H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid?
2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid has a molecular weight of 445.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzoxazol-2-yl)-2-(tert-butylsulfamoyl)ethyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 71602348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).