2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid

C35H29ClN2O6S2 — CID 15434793

About 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid (PubChem CID 15434793) has the molecular formula C35H29ClN2O6S2 and a molecular weight of 673.21 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
• PubChem CID: 15434793
• Molecular Formula: C35H29ClN2O6S2
• Molecular Weight: 673.21 g/mol
• Exact Mass: 672.12
• IUPAC Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C35H29ClN2O6S2/c36-28-13-15-29(16-14-28)46(42,43)19-5-7-25-11-17-32(44-22-34(39)40)30(21-25)38-35(41)27-10-4-6-24(20-27)12-18-33-37-31(23-45-33)26-8-2-1-3-9-26/h1-4,6,8-18,20-21,23H,5,7,19,22H2,(H,38,41)(H,39,40)/b18-12+
• InChIKey: KAVLWQKNWAZZID-LDADJPATSA-N
• XLogP: 7.76
• TPSA: 122.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.21
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid (CID 15434793) is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(/C=C/c2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

The InChIKey is KAVLWQKNWAZZID-LDADJPATSA-N. The full InChI is InChI=1S/C35H29ClN2O6S2/c36-28-13-15-29(16-14-28)46(42,43)19-5-7-25-11-17-32(44-22-34(39)40)30(21-25)38-35(41)27-10-4-6-24(20-27)12-18-33-37-31(23-45-33)26-8-2-1-3-9-26/h1-4,6,8-18,20-21,23H,5,7,19,22H2,(H,38,41)(H,39,40)/b18-12+.

What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid has a molecular weight of 673.21 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 15434793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).