2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid

C27H22F9N5O8S2 — CID 87906737

IUPAC2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N(CC(=O)O)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F6N5O6S2.C2HF3O2/c26-24(27,28)15-3-8-18(9-4-15)43(39,40)35-21(23-33-19-10-5-16(25(29,30)31)12-20(19)34-23)11-14-1-6-17(7-2-14)36(13-22(37)38)44(32,41)42;3-2(4,5)1(6)7/h1-10,12,21,35H,11,13H2,(H,33,34)(H,37,38)(H2,32,41,42);(H,6,7)/t21-;/m0./s1
InChIKeyPYHBEXBQNHCYGI-BOXHHOBZSA-N
MW779.62 g/mol
LogP4.59
Rot. Bonds10

About 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid

2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 87906737) has the molecular formula C27H22F9N5O8S2 and a molecular weight of 779.62 g/mol. Its IUPAC name is 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID87906737
Molecular FormulaC27H22F9N5O8S2
Molecular Weight779.62 g/mol
Exact Mass779.08
IUPAC Name2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid
SMILESNS(=O)(=O)N(CC(=O)O)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21F6N5O6S2.C2HF3O2/c26-24(27,28)15-3-8-18(9-4-15)43(39,40)35-21(23-33-19-10-5-16(25(29,30)31)12-20(19)34-23)11-14-1-6-17(7-2-14)36(13-22(37)38)44(32,41)42;3-2(4,5)1(6)7/h1-10,12,21,35H,11,13H2,(H,33,34)(H,37,38)(H2,32,41,42);(H,6,7)/t21-;/m0./s1
InChIKeyPYHBEXBQNHCYGI-BOXHHOBZSA-N
XLogP4.59
TPSA212.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.62
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid (CID 87906737) is 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid is NS(=O)(=O)N(CC(=O)O)c1ccc(C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PYHBEXBQNHCYGI-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H21F6N5O6S2.C2HF3O2/c26-24(27,28)15-3-8-18(9-4-15)43(39,40)35-21(23-33-19-10-5-16(25(29,30)31)12-20(19)34-23)11-14-1-6-17(7-2-14)36(13-22(37)38)44(32,41)42;3-2(4,5)1(6)7/h1-10,12,21,35H,11,13H2,(H,33,34)(H,37,38)(H2,32,41,42);(H,6,7)/t21-;/m0./s1.
What are the key properties of 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid?
2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 779.62 g/mol, XLogP of 4.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-sulfamoyl-4-[(2S)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]anilino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87906737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).