3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline

C26H18N4O4S — CID 3135656

IUPAC3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
SMILESNc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1
InChIInChI=1S/C26H18N4O4S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)33-25)35(31,32)20-8-10-24-22(14-20)30-26(34-24)16-4-2-6-18(28)12-16/h1-14H,27-28H2
InChIKeyRHGPATLLEAKESN-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.30
Rot. Bonds4

About 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline

3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline (PubChem CID 3135656) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

Compound Name3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
PubChem CID3135656
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline
SMILESNc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1
InChIInChI=1S/C26H18N4O4S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)33-25)35(31,32)20-8-10-24-22(14-20)30-26(34-24)16-4-2-6-18(28)12-16/h1-14H,27-28H2
InChIKeyRHGPATLLEAKESN-UHFFFAOYSA-N
XLogP5.30
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline?
The IUPAC name of 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline (CID 3135656) is 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline.
What is the SMILES notation for 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline?
The canonical SMILES for 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline is Nc1cccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6cccc(N)c6)nc5c4)ccc3o2)c1.
What is the InChIKey of 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline?
The InChIKey is RHGPATLLEAKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S/c27-17-5-1-3-15(11-17)25-29-21-13-19(7-9-23(21)33-25)35(31,32)20-8-10-24-22(14-20)30-26(34-24)16-4-2-6-18(28)12-16/h1-14H,27-28H2.
What are the key properties of 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline?
3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 482.52 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3-aminophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 3135656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).