2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone

C26H25N3O5S — CID 67458919

IUPAC2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1ccc(Nc2nc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3o2)cc1
InChIInChI=1S/C26H25N3O5S/c1-35(31,32)21-11-9-20(10-12-21)27-26-28-23-4-2-3-22(25(23)34-26)19-7-5-18(6-8-19)17-24(30)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,28)
InChIKeyIKUNUNXHVKIZEG-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone

2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone (PubChem CID 67458919) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone
PubChem CID67458919
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1ccc(Nc2nc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3o2)cc1
InChIInChI=1S/C26H25N3O5S/c1-35(31,32)21-11-9-20(10-12-21)27-26-28-23-4-2-3-22(25(23)34-26)19-7-5-18(6-8-19)17-24(30)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,28)
InChIKeyIKUNUNXHVKIZEG-UHFFFAOYSA-N
XLogP4.04
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone (CID 67458919) is 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone is CS(=O)(=O)c1ccc(Nc2nc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3o2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is IKUNUNXHVKIZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-35(31,32)21-11-9-20(10-12-21)27-26-28-23-4-2-3-22(25(23)34-26)19-7-5-18(6-8-19)17-24(30)29-13-15-33-16-14-29/h2-12H,13-17H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone?
2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 491.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 67458919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).