4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid

C16H9F2N3O4S2 — CID 166153839

IUPAC4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
SMILESN#Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1
InChIInChI=1S/C16H9F2N3O4S2/c17-11-3-8(5-19)1-2-12(11)21-27(24,25)9-4-13(20-6-9)10-7-26-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23)
InChIKeyNDZXPUHPNITYHX-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.39
Rot. Bonds5

About 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid

4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 166153839) has the molecular formula C16H9F2N3O4S2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID166153839
Molecular FormulaC16H9F2N3O4S2
Molecular Weight409.40 g/mol
Exact Mass409.00
IUPAC Name4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid
SMILESN#Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1
InChIInChI=1S/C16H9F2N3O4S2/c17-11-3-8(5-19)1-2-12(11)21-27(24,25)9-4-13(20-6-9)10-7-26-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23)
InChIKeyNDZXPUHPNITYHX-UHFFFAOYSA-N
XLogP3.39
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid (CID 166153839) is 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid is N#Cc1ccc(NS(=O)(=O)c2c[nH]c(-c3csc(C(=O)O)c3F)c2)c(F)c1.
What is the InChIKey of 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is NDZXPUHPNITYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N3O4S2/c17-11-3-8(5-19)1-2-12(11)21-27(24,25)9-4-13(20-6-9)10-7-26-15(14(10)18)16(22)23/h1-4,6-7,20-21H,(H,22,23).
What are the key properties of 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid?
4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyano-2-fluorophenyl)sulfamoyl]-1H-pyrrol-2-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 166153839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).