methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate

C25H24N2O5S — CID 91162561

IUPACmethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(C)ccc3o2)ccc1C(C)C
InChIInChI=1S/C25H24N2O5S/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-14-17(3)10-13-23(22)32-25/h5-16H,1-4H3
InChIKeyBEDVNLNZZURUQZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.57
Rot. Bonds6

About methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate

methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 91162561) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
PubChem CID91162561
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(C)ccc3o2)ccc1C(C)C
InChIInChI=1S/C25H24N2O5S/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-14-17(3)10-13-23(22)32-25/h5-16H,1-4H3
InChIKeyBEDVNLNZZURUQZ-UHFFFAOYSA-N
XLogP5.57
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate (CID 91162561) is methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate is COC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3cc(C)ccc3o2)ccc1C(C)C.
What is the InChIKey of methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is BEDVNLNZZURUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-14-17(3)10-13-23(22)32-25/h5-16H,1-4H3.
What are the key properties of methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 464.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 91162561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).