1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C20H16F3NO4S — CID 141389086

IUPAC1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H16F3NO4S/c1-2-13-8-9-14(20(21,22)23)12-17(13)16-10-11-24(18(16)19(25)26)29(27,28)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,25,26)
InChIKeyFSHICBKYTCRLLD-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.67
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 141389086) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID141389086
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESCCc1ccc(C(F)(F)F)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H16F3NO4S/c1-2-13-8-9-14(20(21,22)23)12-17(13)16-10-11-24(18(16)19(25)26)29(27,28)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,25,26)
InChIKeyFSHICBKYTCRLLD-UHFFFAOYSA-N
XLogP4.67
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 141389086) is 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is CCc1ccc(C(F)(F)F)cc1-c1ccn(S(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is FSHICBKYTCRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-2-13-8-9-14(20(21,22)23)12-17(13)16-10-11-24(18(16)19(25)26)29(27,28)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,25,26).
What are the key properties of 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 423.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-ethyl-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 141389086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).