3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid

C20H22N2O5S — CID 60531945

IUPAC3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C20H22N2O5S/c1-5-12-6-7-13(18(23)24)10-17(12)28(25,26)22-14-8-9-16-15(11-14)21-19(27-16)20(2,3)4/h6-11,22H,5H2,1-4H3,(H,23,24)
InChIKeyVZTAUZNWRUDJCD-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.19
Rot. Bonds5

About 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid

3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid (PubChem CID 60531945) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
PubChem CID60531945
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C20H22N2O5S/c1-5-12-6-7-13(18(23)24)10-17(12)28(25,26)22-14-8-9-16-15(11-14)21-19(27-16)20(2,3)4/h6-11,22H,5H2,1-4H3,(H,23,24)
InChIKeyVZTAUZNWRUDJCD-UHFFFAOYSA-N
XLogP4.19
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate
CID 39343393
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82294745
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(methylamino)ethanone
CID 117368327
4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387125
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid (CID 60531945) is 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is VZTAUZNWRUDJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-5-12-6-7-13(18(23)24)10-17(12)28(25,26)22-14-8-9-16-15(11-14)21-19(27-16)20(2,3)4/h6-11,22H,5H2,1-4H3,(H,23,24).
What are the key properties of 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid?
3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 402.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 60531945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).