4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

C25H21N5O5S2 — CID 134146721

About 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide

4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 134146721) has the molecular formula C25H21N5O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
• PubChem CID: 134146721
• Molecular Formula: C25H21N5O5S2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.10
• IUPAC Name: 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
• SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1
• InChI: InChI=1S/C25H21N5O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H,26-27H2
• InChIKey: LCYYWRRGEZMPJO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 170.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide (CID 134146721) is 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(N)cc5)ccc4o3)cc2)cc1.

What is the InChIKey of 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?

The InChIKey is LCYYWRRGEZMPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S2/c26-17-3-10-21(11-4-17)36(31,32)29-19-7-1-16(2-8-19)25-28-23-15-20(9-14-24(23)35-25)30-37(33,34)22-12-5-18(27)6-13-22/h1-15,29-30H,26-27H2.

What are the key properties of 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide?

4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 535.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-[5-[(4-aminophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 134146721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).