ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate

C32H30F3N5O6S2 — CID 58746492

About ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate

ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate (PubChem CID 58746492) has the molecular formula C32H30F3N5O6S2 and a molecular weight of 701.75 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
• PubChem CID: 58746492
• Molecular Formula: C32H30F3N5O6S2
• Molecular Weight: 701.75 g/mol
• Exact Mass: 701.16
• IUPAC Name: ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate
• SMILES: CCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(N)(=O)=O
• InChI: InChI=1S/C32H30F3N5O6S2/c1-2-46-30(41)20-40(48(36,44)45)25-13-8-21(9-14-25)18-29(31-37-27-17-12-24(32(33,34)35)19-28(27)38-31)39-47(42,43)26-15-10-23(11-16-26)22-6-4-3-5-7-22/h3-17,19,29,39H,2,18,20H2,1H3,(H,37,38)(H2,36,44,45)/t29-/m0/s1
• InChIKey: OMHSKCVSQFUEPA-LJAQVGFWSA-N
• XLogP: 5.08
• TPSA: 164.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?

The IUPAC name of ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate (CID 58746492) is ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate.

What is the SMILES notation for ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?

The canonical SMILES for ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate is CCOC(=O)CN(c1ccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1)S(N)(=O)=O.

What is the InChIKey of ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?

The InChIKey is OMHSKCVSQFUEPA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30F3N5O6S2/c1-2-46-30(41)20-40(48(36,44)45)25-13-8-21(9-14-25)18-29(31-37-27-17-12-24(32(33,34)35)19-28(27)38-31)39-47(42,43)26-15-10-23(11-16-26)22-6-4-3-5-7-22/h3-17,19,29,39H,2,18,20H2,1H3,(H,37,38)(H2,36,44,45)/t29-/m0/s1.

What are the key properties of ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate?

ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate has a molecular weight of 701.75 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-2-[(4-phenylphenyl)sulfonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-sulfamoylanilino]acetate is sourced from PubChem (CID 58746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).