4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C47H39F3N2O11S4 — CID 161124123

IUPAC4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)cc1.O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H21NO6S3.C22H18F3NO5S/c27-25(28)20-14-11-18(12-15-20)10-13-19-6-4-5-9-22(19)26-35(31,32)24-17-16-23(33-24)34(29,30)21-7-2-1-3-8-21;23-22(24,25)31-19-7-3-4-8-20(19)32(29,30)26-18-6-2-1-5-16(18)12-9-15-10-13-17(14-11-15)21(27)28/h1-9,11-12,14-17,26H,10,13H2,(H,27,28);1-8,10-11,13-14,26H,9,12H2,(H,27,28)
InChIKeyULIIVFGAXWJYLM-UHFFFAOYSA-N
MW993.09 g/mol
LogP9.73
Rot. Bonds17

About 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 161124123) has the molecular formula C47H39F3N2O11S4 and a molecular weight of 993.09 g/mol. Its IUPAC name is 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID161124123
Molecular FormulaC47H39F3N2O11S4
Molecular Weight993.09 g/mol
Exact Mass992.14
IUPAC Name4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)cc1.O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H21NO6S3.C22H18F3NO5S/c27-25(28)20-14-11-18(12-15-20)10-13-19-6-4-5-9-22(19)26-35(31,32)24-17-16-23(33-24)34(29,30)21-7-2-1-3-8-21;23-22(24,25)31-19-7-3-4-8-20(19)32(29,30)26-18-6-2-1-5-16(18)12-9-15-10-13-17(14-11-15)21(27)28/h1-9,11-12,14-17,26H,10,13H2,(H,27,28);1-8,10-11,13-14,26H,9,12H2,(H,27,28)
InChIKeyULIIVFGAXWJYLM-UHFFFAOYSA-N
XLogP9.73
TPSA210.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.09
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 161124123) is 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)cc1.O=C(O)c1ccc(CCc2ccccc2NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is ULIIVFGAXWJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S3.C22H18F3NO5S/c27-25(28)20-14-11-18(12-15-20)10-13-19-6-4-5-9-22(19)26-35(31,32)24-17-16-23(33-24)34(29,30)21-7-2-1-3-8-21;23-22(24,25)31-19-7-3-4-8-20(19)32(29,30)26-18-6-2-1-5-16(18)12-9-15-10-13-17(14-11-15)21(27)28/h1-9,11-12,14-17,26H,10,13H2,(H,27,28);1-8,10-11,13-14,26H,9,12H2,(H,27,28).
What are the key properties of 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 993.09 g/mol, XLogP of 9.73, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[5-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 161124123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).