4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid

C12H19N3O5S — CID 61464739

IUPAC4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NC(C)C(=O)NC)cc1C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-4-5-15-7-9(6-10(15)12(17)18)21(19,20)14-8(2)11(16)13-3/h6-8,14H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyNCEBRABRTBJDDM-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.01
Rot. Bonds7

About 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid

4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid (PubChem CID 61464739) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
PubChem CID61464739
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)NC(C)C(=O)NC)cc1C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-4-5-15-7-9(6-10(15)12(17)18)21(19,20)14-8(2)11(16)13-3/h6-8,14H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyNCEBRABRTBJDDM-UHFFFAOYSA-N
XLogP0.01
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(dimethylamino)propan-2-ylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 82925470
4-(2,3-dimethylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 64571046
4-(2-methylbutylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 62693061
4-(hex-1-yn-3-ylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 106224200
4-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644640
4-(2,3-dihydroxypropylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 66169532
1-ethyl-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 60780498
4-[3-(ethylamino)propylsulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 61403782
4-[(2-methoxy-2-oxoethyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644286
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 115358273
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 66185336
4-(cyclobutylmethylsulfamoyl)-1-propylpyrrole-2-carboxylic acid
CID 43644546

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid (CID 61464739) is 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)NC(C)C(=O)NC)cc1C(=O)O.
What is the InChIKey of 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The InChIKey is NCEBRABRTBJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-5-15-7-9(6-10(15)12(17)18)21(19,20)14-8(2)11(16)13-3/h6-8,14H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 61464739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).