4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate

C10H17N3O4S — CID 28740496

IUPAC4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)NCC[NH+](C)C)cc1C(=O)[O-]
InChIInChI=1S/C10H17N3O4S/c1-12(2)5-4-11-18(16,17)8-6-9(10(14)15)13(3)7-8/h6-7,11H,4-5H2,1-3H3,(H,14,15)
InChIKeyMLLXBUBNUCETDE-UHFFFAOYSA-N
MW275.33 g/mol
LogP-3.19
Rot. Bonds6

About 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate

4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 28740496) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID28740496
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)NCC[NH+](C)C)cc1C(=O)[O-]
InChIInChI=1S/C10H17N3O4S/c1-12(2)5-4-11-18(16,17)8-6-9(10(14)15)13(3)7-8/h6-7,11H,4-5H2,1-3H3,(H,14,15)
InChIKeyMLLXBUBNUCETDE-UHFFFAOYSA-N
XLogP-3.19
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-3.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(2-sulfamoylethylsulfamoyl)pyrrole-2-carboxylic acid
CID 43552078
1-methyl-4-[2-(methylamino)ethylsulfamoyl]pyrrole-2-carboxamide;hydrochloride
CID 119973057
2-[(4-chlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 4122196
4-[2-(ethylamino)ethylsulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 62664942
4-[3-(ethylamino)propylsulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 61403394
2-[(4-tert-butylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716767
5-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682888
1-methyl-4-(4-methylsulfanylbutylsulfamoyl)pyrrole-2-carboxylic acid
CID 113437792
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
methyl 1-methyl-4-(2-phenylethylsulfamoyl)pyrrole-2-carboxylate
CID 6623799
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 28740496) is 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)NCC[NH+](C)C)cc1C(=O)[O-].
What is the InChIKey of 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is MLLXBUBNUCETDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-12(2)5-4-11-18(16,17)8-6-9(10(14)15)13(3)7-8/h6-7,11H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate?
4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 275.33 g/mol, XLogP of -3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylazaniumyl)ethylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 28740496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).