2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate

C33H28ClF3N2O8S2 — CID 70102701

About 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate (PubChem CID 70102701) has the molecular formula C33H28ClF3N2O8S2 and a molecular weight of 737.17 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate
• PubChem CID: 70102701
• Molecular Formula: C33H28ClF3N2O8S2
• Molecular Weight: 737.17 g/mol
• Exact Mass: 736.09
• IUPAC Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate
• SMILES: O.O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc3cc(C(F)(F)F)ccc3s2)c1
• InChI: InChI=1S/C33H26ClF3N2O7S2.H2O/c34-23-8-10-25(11-9-23)48(43,44)14-2-3-20-6-12-28(46-19-31(40)41)26(15-20)39-32(42)21-4-1-5-24(16-21)45-18-30-38-27-17-22(33(35,36)37)7-13-29(27)47-30;/h1,4-13,15-17H,2-3,14,18-19H2,(H,39,42)(H,40,41);1H2
• InChIKey: HJXRJATZCARBOV-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 163.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.17
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate?

The IUPAC name of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate (CID 70102701) is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate.

What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate?

The canonical SMILES for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate is O.O=C(O)COc1ccc(CCCS(=O)(=O)c2ccc(Cl)cc2)cc1NC(=O)c1cccc(OCc2nc3cc(C(F)(F)F)ccc3s2)c1.

What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate?

The InChIKey is HJXRJATZCARBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N2O7S2.H2O/c34-23-8-10-25(11-9-23)48(43,44)14-2-3-20-6-12-28(46-19-31(40)41)26(15-20)39-32(42)21-4-1-5-24(16-21)45-18-30-38-27-17-22(33(35,36)37)7-13-29(27)47-30;/h1,4-13,15-17H,2-3,14,18-19H2,(H,39,42)(H,40,41);1H2.

What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate?

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate has a molecular weight of 737.17 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]benzoyl]amino]phenoxy]acetic acid;hydrate is sourced from PubChem (CID 70102701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).