4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

C13H22N2O4S — CID 43421839

IUPAC4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C13H22N2O4S/c1-4-5-6-7-10(2)14-20(18,19)11-8-12(13(16)17)15(3)9-11/h8-10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyPERARJWZWJKSBC-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.97
Rot. Bonds8

About 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid

4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 43421839) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID43421839
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
SMILESCCCCCC(C)NS(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C13H22N2O4S/c1-4-5-6-7-10(2)14-20(18,19)11-8-12(13(16)17)15(3)9-11/h8-10,14H,4-7H2,1-3H3,(H,16,17)
InChIKeyPERARJWZWJKSBC-UHFFFAOYSA-N
XLogP1.97
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(aminomethyl)-1-methyl-N-octan-2-ylpyrrole-3-sulfonamide
CID 106008386
4-(1,3-dihydroxypropan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 65312614
3-(heptan-2-ylsulfamoyl)benzoic acid
CID 43398472
4-(1-hydroxybutan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 43498989
4-(heptan-2-ylsulfamoyl)benzoic acid
CID 43420676
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366930
4-[(1-amino-3-methyl-1-oxobutan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 104654705
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 82925470
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid (CID 43421839) is 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is CCCCCC(C)NS(=O)(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PERARJWZWJKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-5-6-7-10(2)14-20(18,19)11-8-12(13(16)17)15(3)9-11/h8-10,14H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid?
4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-2-ylsulfamoyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43421839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).