3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C10H12N2O4S — CID 81423568

IUPAC3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESC#CCNS(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C10H12N2O4S/c1-4-5-11-17(15,16)9-6(2)8(10(13)14)12-7(9)3/h1,11-12H,5H2,2-3H3,(H,13,14)
InChIKeyFCNVGWNZBCTYIG-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.24
Rot. Bonds4

About 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 81423568) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID81423568
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESC#CCNS(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C10H12N2O4S/c1-4-5-11-17(15,16)9-6(2)8(10(13)14)12-7(9)3/h1,11-12H,5H2,2-3H3,(H,13,14)
InChIKeyFCNVGWNZBCTYIG-UHFFFAOYSA-N
XLogP0.24
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-(prop-2-enylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423499
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81434955
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81434604
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
3,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81435433
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81435479
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 106395284
4-[(3-hydroxycyclobutyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423053
4-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 106185815
4-(1-ethoxypropan-2-ylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423115

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 81423568) is 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid is C#CCNS(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C.
What is the InChIKey of 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FCNVGWNZBCTYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-4-5-11-17(15,16)9-6(2)8(10(13)14)12-7(9)3/h1,11-12H,5H2,2-3H3,(H,13,14).
What are the key properties of 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81423568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).