3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C27H19F2NO4S — CID 146907504

IUPAC3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CCS(=O)(=O)c3cc(F)cc(F)c3)c2)c1-n1cccc1
InChIInChI=1S/C27H19F2NO4S/c28-22-16-23(29)18-24(17-22)35(33,34)14-11-20-6-3-5-19(15-20)9-10-21-7-4-8-25(27(31)32)26(21)30-12-1-2-13-30/h1-8,12-13,15-18H,11,14H2,(H,31,32)
InChIKeyAAQNGRMWVNUFIK-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.87
Rot. Bonds6

About 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 146907504) has the molecular formula C27H19F2NO4S and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID146907504
Molecular FormulaC27H19F2NO4S
Molecular Weight491.52 g/mol
Exact Mass491.10
IUPAC Name3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CCS(=O)(=O)c3cc(F)cc(F)c3)c2)c1-n1cccc1
InChIInChI=1S/C27H19F2NO4S/c28-22-16-23(29)18-24(17-22)35(33,34)14-11-20-6-3-5-19(15-20)9-10-21-7-4-8-25(27(31)32)26(21)30-12-1-2-13-30/h1-8,12-13,15-18H,11,14H2,(H,31,32)
InChIKeyAAQNGRMWVNUFIK-UHFFFAOYSA-N
XLogP4.87
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 146907504) is 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(C#Cc2cccc(CCS(=O)(=O)c3cc(F)cc(F)c3)c2)c1-n1cccc1.
What is the InChIKey of 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is AAQNGRMWVNUFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2NO4S/c28-22-16-23(29)18-24(17-22)35(33,34)14-11-20-6-3-5-19(15-20)9-10-21-7-4-8-25(27(31)32)26(21)30-12-1-2-13-30/h1-8,12-13,15-18H,11,14H2,(H,31,32).
What are the key properties of 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 491.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(3,5-difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 146907504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).