N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C27H20Cl2N2O5S2 — CID 100756739

About N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100756739) has the molecular formula C27H20Cl2N2O5S2 and a molecular weight of 587.51 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100756739
• Molecular Formula: C27H20Cl2N2O5S2
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.02
• IUPAC Name: N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C27H20Cl2N2O5S2/c1-35-19-7-9-20(10-8-19)36-25-13-6-18(28)14-23(25)30-38(33,34)21-11-12-24-26(15-21)37-27(32)31(24)16-17-4-2-3-5-22(17)29/h2-15,30H,16H2,1H3
• InChIKey: BGNLKYAUFQEVKY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100756739) is N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1.

What is the InChIKey of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is BGNLKYAUFQEVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5S2/c1-35-19-7-9-20(10-8-19)36-25-13-6-18(28)14-23(25)30-38(33,34)21-11-12-24-26(15-21)37-27(32)31(24)16-17-4-2-3-5-22(17)29/h2-15,30H,16H2,1H3.

What are the key properties of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 587.51 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100756739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).