4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C11H12N4O4S — CID 43311208

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESN#CCCN(CCC#N)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C11H12N4O4S/c12-3-1-5-15(6-2-4-13)20(18,19)9-7-10(11(16)17)14-8-9/h7-8,14H,1-2,5-6H2,(H,16,17)
InChIKeyKPQDDRFOXNPEOL-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.53
Rot. Bonds7

About 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 43311208) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID43311208
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESN#CCCN(CCC#N)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C11H12N4O4S/c12-3-1-5-15(6-2-4-13)20(18,19)9-7-10(11(16)17)14-8-9/h7-8,14H,1-2,5-6H2,(H,16,17)
InChIKeyKPQDDRFOXNPEOL-UHFFFAOYSA-N
XLogP0.53
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 107478999
4-[ethyl(2-methylbutyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 79477252
4-[(4-cyanophenyl)-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 62981433
4-[2-methoxyethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61042051
4-[2-methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 60952307
5-(hydrazinecarbonyl)-N,N-dipropyl-1H-pyrrole-3-sulfonamide
CID 16780236
3-[2-cyanoethyl(ethyl)sulfamoyl]benzoic acid
CID 54876671
4-[cyclobutylmethyl(2,2-difluoroethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 146137498
4-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63618347
4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 60951972
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 43311208) is 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is N#CCCN(CCC#N)S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is KPQDDRFOXNPEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-3-1-5-15(6-2-4-13)20(18,19)9-7-10(11(16)17)14-8-9/h7-8,14H,1-2,5-6H2,(H,16,17).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 296.31 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43311208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).