1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid

C13H20N2O4S2 — CID 104655228

IUPAC1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NC2CCC(SC)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-3-15-8-11(7-12(15)13(16)17)21(18,19)14-9-4-5-10(6-9)20-2/h7-10,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyNMKLGTOHDPBXCA-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.77
Rot. Bonds6

About 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid

1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 104655228) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID104655228
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)NC2CCC(SC)C2)cc1C(=O)O
InChIInChI=1S/C13H20N2O4S2/c1-3-15-8-11(7-12(15)13(16)17)21(18,19)14-9-4-5-10(6-9)20-2/h7-10,14H,3-6H2,1-2H3,(H,16,17)
InChIKeyNMKLGTOHDPBXCA-UHFFFAOYSA-N
XLogP1.77
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226
1-ethyl-4-[(1-methylpiperidin-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644573
1-ethyl-4-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 124683804
1-ethyl-4-[(1-methylpyrrolidin-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61465078
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylcyclohexyl)pyrrole-3-sulfonamide
CID 106090752
1-ethyl-4-[(5-oxopyrrolidin-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 106185307
1-ethyl-4-(2-methylsulfanylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43644613
5-(aminomethyl)-1-ethyl-N-(3-ethylsulfanylcyclopentyl)pyrrole-3-sulfonamide
CID 106091498
2-fluoro-5-[(3-methylsulfanylcyclopentyl)sulfamoyl]benzoic acid
CID 104655230
4-(2-cyclopentylethylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 60920573
4-[(3,4-dimethylcyclohexyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 64741708
1-ethyl-4-[(1-methylsulfanylcyclobutyl)methylsulfamoyl]pyrrole-2-carboxylic acid
CID 107266395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid (CID 104655228) is 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)NC2CCC(SC)C2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is NMKLGTOHDPBXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-3-15-8-11(7-12(15)13(16)17)21(18,19)14-9-4-5-10(6-9)20-2/h7-10,14H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid?
1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3-methylsulfanylcyclopentyl)sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 104655228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).