4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid

C23H19F3N2O5S — CID 174539218

IUPAC4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C23H19F3N2O5S/c24-23(25,26)18-4-2-6-20(14-18)34(32,33)28-19-5-1-3-17(13-19)21(29)27-12-11-15-7-9-16(10-8-15)22(30)31/h1-10,13-14,28H,11-12H2,(H,27,29)(H,30,31)
InChIKeyBIBCAHARDWEHON-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.18
Rot. Bonds8

About 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid

4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid (PubChem CID 174539218) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
PubChem CID174539218
Molecular FormulaC23H19F3N2O5S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Name4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C23H19F3N2O5S/c24-23(25,26)18-4-2-6-20(14-18)34(32,33)28-19-5-1-3-17(13-19)21(29)27-12-11-15-7-9-16(10-8-15)22(30)31/h1-10,13-14,28H,11-12H2,(H,27,29)(H,30,31)
InChIKeyBIBCAHARDWEHON-UHFFFAOYSA-N
XLogP4.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25346546
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 159129697
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
N-propyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26823127
3-(carbamoylamino)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26312131
3-(benzenesulfonamido)-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 38502452
3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
CID 18444312
N-(2-methoxyethyl)-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26500843
N-[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 4875220

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid (CID 174539218) is 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid?
The InChIKey is BIBCAHARDWEHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O5S/c24-23(25,26)18-4-2-6-20(14-18)34(32,33)28-19-5-1-3-17(13-19)21(29)27-12-11-15-7-9-16(10-8-15)22(30)31/h1-10,13-14,28H,11-12H2,(H,27,29)(H,30,31).
What are the key properties of 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid?
4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid has a molecular weight of 492.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 174539218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).