4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C9H9F3N2O6S — CID 167770557

IUPAC4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1c[nH]c(C(=O)O)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O6S/c1-8(7(17)18,9(10,11)12)14-21(19,20)4-2-5(6(15)16)13-3-4/h2-3,13-14H,1H3,(H,15,16)(H,17,18)
InChIKeyJYWFSBFLRCYBAK-UHFFFAOYSA-N
MW330.24 g/mol
LogP0.40
Rot. Bonds5

About 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 167770557) has the molecular formula C9H9F3N2O6S and a molecular weight of 330.24 g/mol. Its IUPAC name is 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID167770557
Molecular FormulaC9H9F3N2O6S
Molecular Weight330.24 g/mol
Exact Mass330.01
IUPAC Name4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1c[nH]c(C(=O)O)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O6S/c1-8(7(17)18,9(10,11)12)14-21(19,20)4-2-5(6(15)16)13-3-4/h2-3,13-14H,1H3,(H,15,16)(H,17,18)
InChIKeyJYWFSBFLRCYBAK-UHFFFAOYSA-N
XLogP0.40
TPSA136.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 66186719
4-[(4-bromo-2,6-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65467761
4-[(3,5-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 29051788
4-(3-ethylpentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 63843659
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795580
4-[(2,5-dimethylpyrrol-1-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79090564
2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79988823
4-(pentan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780827
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43525958
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 167770557) is 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is CC(NS(=O)(=O)c1c[nH]c(C(=O)O)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JYWFSBFLRCYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O6S/c1-8(7(17)18,9(10,11)12)14-21(19,20)4-2-5(6(15)16)13-3-4/h2-3,13-14H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 330.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 167770557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).