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

C25H24N2O5S — CID 58937139

IUPAC5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)cc1C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-15-5-11-19(14-20(15)24(28)29)33(30,31)27-18-9-6-16(7-10-18)23-26-21-13-17(25(2,3)4)8-12-22(21)32-23/h5-14,27H,1-4H3,(H,28,29)
InChIKeyIKVKRBBJQJLLBD-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.60
Rot. Bonds5

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

5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 58937139) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID58937139
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)cc1C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-15-5-11-19(14-20(15)24(28)29)33(30,31)27-18-9-6-16(7-10-18)23-26-21-13-17(25(2,3)4)8-12-22(21)32-23/h5-14,27H,1-4H3,(H,28,29)
InChIKeyIKVKRBBJQJLLBD-UHFFFAOYSA-N
XLogP5.60
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid with MolForge

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Related Compounds

2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
CID 142685055
5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
CID 58937205
4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134146721
2-methyl-5-[(4-naphthalen-2-ylphenyl)sulfamoyl]benzoic acid
CID 58937102
N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzenesulfonamide
CID 1362301
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134141423
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzenesulfonamide
CID 3371014
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
2-(trifluoromethyl)-N-[4-[5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134133803
2-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 51113766

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid (CID 58937139) is 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(C(C)(C)C)ccc4o3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is IKVKRBBJQJLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-15-5-11-19(14-20(15)24(28)29)33(30,31)27-18-9-6-16(7-10-18)23-26-21-13-17(25(2,3)4)8-12-22(21)32-23/h5-14,27H,1-4H3,(H,28,29).
What are the key properties of 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid?
5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 464.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 58937139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).