4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

C12H19N3O5S — CID 81428228

IUPAC4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCN(CC(=O)NC)S(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O5S/c1-5-15(6-9(16)13-4)21(19,20)11-7(2)10(12(17)18)14-8(11)3/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyXPWCDBHZOVIUIG-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.09
Rot. Bonds6

About 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 81428228) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID81428228
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCCN(CC(=O)NC)S(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C
InChIInChI=1S/C12H19N3O5S/c1-5-15(6-9(16)13-4)21(19,20)11-7(2)10(12(17)18)14-8(11)3/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyXPWCDBHZOVIUIG-UHFFFAOYSA-N
XLogP0.09
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423453
4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
CID 43578473
3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
2-[(4-amino-2,6-dimethylphenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 79589101
4-[2-(dimethylamino)ethyl-methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423463
4-[cyclopropyl(2-methylpropyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427123
3,5-dimethyl-4-(prop-2-enylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423499
4-[furan-2-ylmethyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81428830
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
4-[furan-3-ylmethyl(methyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81435035
4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 114755952
2-[(5,6-dichloro-3-pyridinyl)sulfonyl-ethylamino]-N-methylacetamide
CID 64608953

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 81428228) is 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is CCN(CC(=O)NC)S(=O)(=O)c1c(C)[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is XPWCDBHZOVIUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-5-15(6-9(16)13-4)21(19,20)11-7(2)10(12(17)18)14-8(11)3/h14H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid?
4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81428228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).