3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid

C20H13FN2O6S2 — CID 44607956

IUPAC3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
SMILESN#C/C(=C\c1cccn1S(=O)(=O)c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O6S2/c21-15-6-8-17(9-7-15)30(26,27)19(13-22)12-16-4-2-10-23(16)31(28,29)18-5-1-3-14(11-18)20(24)25/h1-12H,(H,24,25)/b19-12+
InChIKeyKYMIGQBABUHBMN-XDHOZWIPSA-N
MW460.46 g/mol
LogP2.90
Rot. Bonds6

About 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid

3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid (PubChem CID 44607956) has the molecular formula C20H13FN2O6S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
PubChem CID44607956
Molecular FormulaC20H13FN2O6S2
Molecular Weight460.46 g/mol
Exact Mass460.02
IUPAC Name3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
SMILESN#C/C(=C\c1cccn1S(=O)(=O)c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H13FN2O6S2/c21-15-6-8-17(9-7-15)30(26,27)19(13-22)12-16-4-2-10-23(16)31(28,29)18-5-1-3-14(11-18)20(24)25/h1-12H,(H,24,25)/b19-12+
InChIKeyKYMIGQBABUHBMN-XDHOZWIPSA-N
XLogP2.90
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid (CID 44607956) is 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid is N#C/C(=C\c1cccn1S(=O)(=O)c1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid?
The InChIKey is KYMIGQBABUHBMN-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H13FN2O6S2/c21-15-6-8-17(9-7-15)30(26,27)19(13-22)12-16-4-2-10-23(16)31(28,29)18-5-1-3-14(11-18)20(24)25/h1-12H,(H,24,25)/b19-12+.
What are the key properties of 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid?
3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid has a molecular weight of 460.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 44607956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).