N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H14BrClN2O3S2 — CID 100754283

About N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100754283) has the molecular formula C20H14BrClN2O3S2 and a molecular weight of 509.83 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100754283
• Molecular Formula: C20H14BrClN2O3S2
• Molecular Weight: 509.83 g/mol
• Exact Mass: 507.93
• IUPAC Name: N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: O=c1sc2cc(S(=O)(=O)Nc3ccccc3Br)ccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C20H14BrClN2O3S2/c21-15-6-2-4-8-17(15)23-29(26,27)14-9-10-18-19(11-14)28-20(25)24(18)12-13-5-1-3-7-16(13)22/h1-11,23H,12H2
• InChIKey: CRVGALBJUJQRGS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 68.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100754283) is N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)Nc3ccccc3Br)ccc2n1Cc1ccccc1Cl.

What is the InChIKey of N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is CRVGALBJUJQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O3S2/c21-15-6-2-4-8-17(15)23-29(26,27)14-9-10-18-19(11-14)28-20(25)24(18)12-13-5-1-3-7-16(13)22/h1-11,23H,12H2.

What are the key properties of N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 509.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100754283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).