4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide

C20H22F2N4O5S2 — CID 18553510

About 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide

4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 18553510) has the molecular formula C20H22F2N4O5S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
• PubChem CID: 18553510
• Molecular Formula: C20H22F2N4O5S2
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.10
• IUPAC Name: 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NNc2nc3c(F)cc(F)cc3s2)cc1
• InChI: InChI=1S/C20H22F2N4O5S2/c1-30-9-7-26(8-10-31-2)33(28,29)15-5-3-13(4-6-15)19(27)24-25-20-23-18-16(22)11-14(21)12-17(18)32-20/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: SUIYHIQNMWWFIA-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?

The IUPAC name of 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 18553510) is 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?

The canonical SMILES for 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NNc2nc3c(F)cc(F)cc3s2)cc1.

What is the InChIKey of 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?

The InChIKey is SUIYHIQNMWWFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O5S2/c1-30-9-7-26(8-10-31-2)33(28,29)15-5-3-13(4-6-15)19(27)24-25-20-23-18-16(22)11-14(21)12-17(18)32-20/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)(H,24,27).

What are the key properties of 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide?

4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 500.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]carbamoyl]-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 18553510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).