2-[2-chloro-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

C27H21ClF9N5O8S2 — CID 87906777

IUPAC2-[2-chloro-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)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20ClF6N5O6S2.C2HF3O2/c26-17-9-13(1-8-21(17)37(12-22(38)39)45(33,42)43)10-20(23-34-18-7-4-15(25(30,31)32)11-19(18)35-23)36-44(40,41)16-5-2-14(3-6-16)24(27,28)29;3-2(4,5)1(6)7/h1-9,11,20,36H,10,12H2,(H,34,35)(H,38,39)(H2,33,42,43);(H,6,7)/t20-;/m0./s1
InChIKeyORVZOAMIHNTOLC-BDQAORGHSA-N
MW814.06 g/mol
LogP5.24
Rot. Bonds10

About 2-[2-chloro-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-[2-chloro-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 87906777) has the molecular formula C27H21ClF9N5O8S2 and a molecular weight of 814.06 g/mol. Its IUPAC name is 2-[2-chloro-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-[2-chloro-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 CID87906777
Molecular FormulaC27H21ClF9N5O8S2
Molecular Weight814.06 g/mol
Exact Mass813.04
IUPAC Name2-[2-chloro-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)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H20ClF6N5O6S2.C2HF3O2/c26-17-9-13(1-8-21(17)37(12-22(38)39)45(33,42)43)10-20(23-34-18-7-4-15(25(30,31)32)11-19(18)35-23)36-44(40,41)16-5-2-14(3-6-16)24(27,28)29;3-2(4,5)1(6)7/h1-9,11,20,36H,10,12H2,(H,34,35)(H,38,39)(H2,33,42,43);(H,6,7)/t20-;/m0./s1
InChIKeyORVZOAMIHNTOLC-BDQAORGHSA-N
XLogP5.24
TPSA212.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.06
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-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-[2-chloro-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 87906777) is 2-[2-chloro-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-[2-chloro-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-[2-chloro-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)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-chloro-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 ORVZOAMIHNTOLC-BDQAORGHSA-N. The full InChI is InChI=1S/C25H20ClF6N5O6S2.C2HF3O2/c26-17-9-13(1-8-21(17)37(12-22(38)39)45(33,42)43)10-20(23-34-18-7-4-15(25(30,31)32)11-19(18)35-23)36-44(40,41)16-5-2-14(3-6-16)24(27,28)29;3-2(4,5)1(6)7/h1-9,11,20,36H,10,12H2,(H,34,35)(H,38,39)(H2,33,42,43);(H,6,7)/t20-;/m0./s1.
What are the key properties of 2-[2-chloro-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-[2-chloro-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 814.06 g/mol, XLogP of 5.24, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-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 87906777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).