4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C10H13N3O4S — CID 61206942

IUPAC4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC#N)cc1C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-7(2)13-6-8(5-9(13)10(14)15)18(16,17)12-4-3-11/h5-7,12H,4H2,1-2H3,(H,14,15)
InChIKeyQEOWPBKYZNXNMT-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.57
Rot. Bonds5

About 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid

4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 61206942) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID61206942
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1cc(S(=O)(=O)NCC#N)cc1C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-7(2)13-6-8(5-9(13)10(14)15)18(16,17)12-4-3-11/h5-7,12H,4H2,1-2H3,(H,14,15)
InChIKeyQEOWPBKYZNXNMT-UHFFFAOYSA-N
XLogP0.57
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-4-(2,2,2-trifluoroethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644406
4-(4-methylpentylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 61044010
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
1-propan-2-yl-4-(3,3,3-trifluoropropylsulfamoyl)pyrrole-2-carboxylic acid
CID 63226046
4-(diethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644195
4-[2-hydroxypropyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 62332568
4-[ethyl(methyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644484
1-propan-2-yl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylic acid
CID 43644167
4-piperidin-1-ylsulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644293
4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 60890416
4-[methyl(pentan-3-yl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644675
4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-1-propan-2-ylpyrrole-2-carboxylic acid
CID 107215988

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 61206942) is 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1cc(S(=O)(=O)NCC#N)cc1C(=O)O.
What is the InChIKey of 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is QEOWPBKYZNXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-7(2)13-6-8(5-9(13)10(14)15)18(16,17)12-4-3-11/h5-7,12H,4H2,1-2H3,(H,14,15).
What are the key properties of 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 61206942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).