3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid

C21H16FN3O4S — CID 155271396

IUPAC3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C21H16FN3O4S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-30(28,29)20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27)
InChIKeyBEGACQFUBXRPQO-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.86
Rot. Bonds6

About 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 155271396) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID155271396
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C21H16FN3O4S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-30(28,29)20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27)
InChIKeyBEGACQFUBXRPQO-UHFFFAOYSA-N
XLogP3.86
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid (CID 155271396) is 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is N#Cc1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is BEGACQFUBXRPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-17-11-19(25-7-1-2-8-25)18(9-15(17)12-23)24-30(28,29)20-10-14(21(26)27)5-6-16(20)13-3-4-13/h1-2,5-11,13,24H,3-4H2,(H,26,27).
What are the key properties of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 425.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 155271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).