7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

C23H22N2O6S — CID 24800947

IUPAC7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C23H22N2O6S/c1-28-19-12-15(13-20(29-2)22(19)30-3)24-23-25-18-7-5-6-17(21(18)31-23)14-8-10-16(11-9-14)32(4,26)27/h5-13H,1-4H3,(H,24,25)
InChIKeyQNDRELCKBPZVAI-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.67
Rot. Bonds7

About 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (PubChem CID 24800947) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
PubChem CID24800947
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIInChI=1S/C23H22N2O6S/c1-28-19-12-15(13-20(29-2)22(19)30-3)24-23-25-18-7-5-6-17(21(18)31-23)14-8-10-16(11-9-14)32(4,26)27/h5-13H,1-4H3,(H,24,25)
InChIKeyQNDRELCKBPZVAI-UHFFFAOYSA-N
XLogP4.67
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine (CID 24800947) is 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is COc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3o2)cc(OC)c1OC.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is QNDRELCKBPZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-28-19-12-15(13-20(29-2)22(19)30-3)24-23-25-18-7-5-6-17(21(18)31-23)14-8-10-16(11-9-14)32(4,26)27/h5-13H,1-4H3,(H,24,25).
What are the key properties of 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine?
7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 454.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24800947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).