4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C9H12F2N2O5S — CID 107478999

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)F)c[nH]1
InChIInChI=1S/C9H12F2N2O5S/c10-8(11)5-13(1-2-14)19(17,18)6-3-7(9(15)16)12-4-6/h3-4,8,12,14H,1-2,5H2,(H,15,16)
InChIKeyGXBCWRGUBXBYKQ-UHFFFAOYSA-N
MW298.27 g/mol
LogP-0.04
Rot. Bonds7

About 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 107478999) has the molecular formula C9H12F2N2O5S and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID107478999
Molecular FormulaC9H12F2N2O5S
Molecular Weight298.27 g/mol
Exact Mass298.04
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)F)c[nH]1
InChIInChI=1S/C9H12F2N2O5S/c10-8(11)5-13(1-2-14)19(17,18)6-3-7(9(15)16)12-4-6/h3-4,8,12,14H,1-2,5H2,(H,15,16)
InChIKeyGXBCWRGUBXBYKQ-UHFFFAOYSA-N
XLogP-0.04
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 146137498
4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 60952307
4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43311208
4-[ethyl(2-methylbutyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79477252
3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 107479033
5-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]furan-2-carboxylic acid
CID 107479013
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,5-dimethoxybenzenesulfonamide
CID 166223276
4-amino-3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477991
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 107483562
4-[2-methylpropyl(pentan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79490948
4-[ethyl-(2-methoxy-2-oxoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 54997976

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 107478999) is 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)F)c[nH]1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GXBCWRGUBXBYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O5S/c10-8(11)5-13(1-2-14)19(17,18)6-3-7(9(15)16)12-4-6/h3-4,8,12,14H,1-2,5H2,(H,15,16).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of -0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 107478999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).