1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid

C16H11F2NO4S2 — CID 59576357

IUPAC1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)c2cccs2)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO4S2/c17-12-4-3-10(6-13(12)18)8-19-9-11(7-14(19)16(20)21)25(22,23)15-2-1-5-24-15/h1-7,9H,8H2,(H,20,21)
InChIKeyUWRGMJSMKQAWMP-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.41
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid

1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid (PubChem CID 59576357) has the molecular formula C16H11F2NO4S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
PubChem CID59576357
Molecular FormulaC16H11F2NO4S2
Molecular Weight383.40 g/mol
Exact Mass383.01
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)c2cccs2)cn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H11F2NO4S2/c17-12-4-3-10(6-13(12)18)8-19-9-11(7-14(19)16(20)21)25(22,23)15-2-1-5-24-15/h1-7,9H,8H2,(H,20,21)
InChIKeyUWRGMJSMKQAWMP-UHFFFAOYSA-N
XLogP3.41
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid (CID 59576357) is 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)c2cccs2)cn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
The InChIKey is UWRGMJSMKQAWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO4S2/c17-12-4-3-10(6-13(12)18)8-19-9-11(7-14(19)16(20)21)25(22,23)15-2-1-5-24-15/h1-7,9H,8H2,(H,20,21).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid?
1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-thiophen-2-ylsulfonylpyrrole-2-carboxylic acid is sourced from PubChem (CID 59576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).