2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid

C35H35ClN2O6S2 — CID 19611330

About 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid (PubChem CID 19611330) has the molecular formula C35H35ClN2O6S2 and a molecular weight of 679.26 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-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-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid
• PubChem CID: 19611330
• Molecular Formula: C35H35ClN2O6S2
• Molecular Weight: 679.26 g/mol
• Exact Mass: 678.16
• IUPAC Name: 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-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/c2ncc(C3CCCCC3)s2)c1
• InChI: InChI=1S/C35H35ClN2O6S2/c36-28-13-15-29(16-14-28)46(42,43)19-5-7-25-11-17-31(44-23-34(39)40)30(21-25)38-35(41)27-10-4-6-24(20-27)12-18-33-37-22-32(45-33)26-8-2-1-3-9-26/h4,6,10-18,20-22,26H,1-3,5,7-9,19,23H2,(H,38,41)(H,39,40)/b18-12+
• InChIKey: XCOVXWLZYZZJHL-LDADJPATSA-N
• XLogP: 8.14
• 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	679.26
LogP ≤ 5	8.14
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-(5-cyclohexyl-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-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid (CID 19611330) is 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-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-(5-cyclohexyl-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-(5-cyclohexyl-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/c2ncc(C3CCCCC3)s2)c1.

What is the InChIKey of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

The InChIKey is XCOVXWLZYZZJHL-LDADJPATSA-N. The full InChI is InChI=1S/C35H35ClN2O6S2/c36-28-13-15-29(16-14-28)46(42,43)19-5-7-25-11-17-31(44-23-34(39)40)30(21-25)38-35(41)27-10-4-6-24(20-27)12-18-33-37-22-32(45-33)26-8-2-1-3-9-26/h4,6,10-18,20-22,26H,1-3,5,7-9,19,23H2,(H,38,41)(H,39,40)/b18-12+.

What are the key properties of 2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid?

2-[4-[3-(4-chlorophenyl)sulfonylpropyl]-2-[[3-[(E)-2-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid has a molecular weight of 679.26 g/mol, XLogP of 8.14, 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-(5-cyclohexyl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 19611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).