4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid

C13H23N3O4S — CID 63694139

IUPAC4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N(C)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-5-16-10-11(9-12(16)13(17)18)21(19,20)15(4)8-6-7-14(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyPLZRPQJAMLPQHQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.78
Rot. Bonds8

About 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid

4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid (PubChem CID 63694139) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
PubChem CID63694139
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N(C)CCCN(C)C)cc1C(=O)O
InChIInChI=1S/C13H23N3O4S/c1-5-16-10-11(9-12(16)13(17)18)21(19,20)15(4)8-6-7-14(2)3/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyPLZRPQJAMLPQHQ-UHFFFAOYSA-N
XLogP0.78
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[2-methoxyethyl(methyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61041453
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60952181
4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644524
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093
4-[methyl(2-methylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644518
4-[2-hydroxyethyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 54876261
1-ethyl-4-[ethyl(2-methylbutyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 79482168
4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 82944674
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
4-[cyclopropylmethyl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 60952035
5-(chloromethyl)-N-[3-(dimethylamino)propyl]-N,1-diethylpyrrole-3-sulfonamide
CID 102998558
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid (CID 63694139) is 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N(C)CCCN(C)C)cc1C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is PLZRPQJAMLPQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-5-16-10-11(9-12(16)13(17)18)21(19,20)15(4)8-6-7-14(2)3/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 63694139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).