N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C22H15BrClN3O4S — CID 18528497

About N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 18528497) has the molecular formula C22H15BrClN3O4S and a molecular weight of 532.80 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
• PubChem CID: 18528497
• Molecular Formula: C22H15BrClN3O4S
• Molecular Weight: 532.80 g/mol
• Exact Mass: 530.97
• IUPAC Name: N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
• SMILES: O=C/C(=C/Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1nc2cc(Cl)ccc2o1
• InChI: InChI=1S/C22H15BrClN3O4S/c23-15-1-4-18(5-2-15)27-32(29,30)19-8-6-17(7-9-19)25-12-14(13-28)22-26-20-11-16(24)3-10-21(20)31-22/h1-13,25,27H/b14-12-
• InChIKey: AKUONWPJZJAOJX-OWBHPGMISA-N
• XLogP: 5.70
• TPSA: 101.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.80
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?

The IUPAC name of N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 18528497) is N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

What is the SMILES notation for N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?

The canonical SMILES for N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is O=C/C(=C/Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1nc2cc(Cl)ccc2o1.

What is the InChIKey of N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?

The InChIKey is AKUONWPJZJAOJX-OWBHPGMISA-N. The full InChI is InChI=1S/C22H15BrClN3O4S/c23-15-1-4-18(5-2-15)27-32(29,30)19-8-6-17(7-9-19)25-12-14(13-28)22-26-20-11-16(24)3-10-21(20)31-22/h1-13,25,27H/b14-12-.

What are the key properties of N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?

N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 532.80 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 18528497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).