4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C8H12N2O4S2 — CID 43525958

IUPAC4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O4S2/c1-15-3-2-10-16(13,14)6-4-7(8(11)12)9-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12)
InChIKeyGOBOEYVUGLYOME-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.35
Rot. Bonds6

About 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid

4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 43525958) has the molecular formula C8H12N2O4S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID43525958
Molecular FormulaC8H12N2O4S2
Molecular Weight264.33 g/mol
Exact Mass264.02
IUPAC Name4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCSCCNS(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C8H12N2O4S2/c1-15-3-2-10-16(13,14)6-4-7(8(11)12)9-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12)
InChIKeyGOBOEYVUGLYOME-UHFFFAOYSA-N
XLogP0.35
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-pyrrolidin-1-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43362200
4-(3-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 60913798
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65231835
4-(3-morpholin-4-ylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 43348231
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 66186719
4-[(3-hydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65034109
4-[(4-methylphenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780350
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 64547602
4-(2-methylsulfanylethylsulfamoyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644614
2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 43525958) is 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is CSCCNS(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is GOBOEYVUGLYOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S2/c1-15-3-2-10-16(13,14)6-4-7(8(11)12)9-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43525958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).