2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid

C32H27ClN2O7S3 — CID 19611378

About 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid (PubChem CID 19611378) has the molecular formula C32H27ClN2O7S3 and a molecular weight of 683.23 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid
• PubChem CID: 19611378
• Molecular Formula: C32H27ClN2O7S3
• Molecular Weight: 683.23 g/mol
• Exact Mass: 682.07
• IUPAC Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(SCc2nc3ccc(O)cc3s2)c1
• InChI: InChI=1S/C32H27ClN2O7S3/c33-22-7-10-25(11-8-22)45(40,41)14-2-3-20-6-13-28(42-18-31(37)38)27(15-20)35-32(39)21-4-1-5-24(16-21)43-19-30-34-26-12-9-23(36)17-29(26)44-30/h1,4-13,15-17,36H,2-3,14,18-19H2,(H,35,39)(H,37,38)
• InChIKey: JZZBIXAZZIEHSO-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 142.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.23
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid (CID 19611378) is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(SCc2nc3ccc(O)cc3s2)c1.

What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid?

The InChIKey is JZZBIXAZZIEHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O7S3/c33-22-7-10-25(11-8-22)45(40,41)14-2-3-20-6-13-28(42-18-31(37)38)27(15-20)35-32(39)21-4-1-5-24(16-21)43-19-30-34-26-12-9-23(36)17-29(26)44-30/h1,4-13,15-17,36H,2-3,14,18-19H2,(H,35,39)(H,37,38).

What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid?

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid has a molecular weight of 683.23 g/mol, XLogP of 7.07, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(6-hydroxy-1,3-benzothiazol-2-yl)methylsulfanyl]benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 19611378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).