methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

C11H19N3O4S — CID 106335639

IUPACmethyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCS(=O)(=O)N(C)C)[nH]1
InChIInChI=1S/C11H19N3O4S/c1-14(2)19(16,17)7-6-12-8-9-4-5-10(13-9)11(15)18-3/h4-5,12-13H,6-8H2,1-3H3
InChIKeyXVBPTRLUZIXJJU-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.22
Rot. Bonds7

About methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 106335639) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID106335639
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Namemethyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCS(=O)(=O)N(C)C)[nH]1
InChIInChI=1S/C11H19N3O4S/c1-14(2)19(16,17)7-6-12-8-9-4-5-10(13-9)11(15)18-3/h4-5,12-13H,6-8H2,1-3H3
InChIKeyXVBPTRLUZIXJJU-UHFFFAOYSA-N
XLogP-0.22
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrrole-2-carboxylic acid, 5-methyl-, ethyl ester
CID 96598
methyl 5-methyl-1H-pyrrole-2-carboxylate
CID 281459
methyl 5-{[(1S)-2-methyl-1-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}propyl]carbamoyl}-1H-pyrrole-2-carboxylate
CID 25093412
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 301354
methyl 4-[cyclohexyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 6625857
methyl 4-[(2-methylpiperidino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 22551938
1H-Pyrrole-2,5-dicarboxylic acid, 2,5-dimethyl ester
CID 12361760
ethyl 5-formyl-1H-pyrrole-2-carboxylate
CID 321485
methyl 4-[(4-ethylpiperazin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 24791878
1H-Pyrrole-2-carboxylic acid, 5-[(1E)-3-ethoxy-3-oxo-1-propen-1-yl]-, ethyl ester
CID 5383641
methyl 4-(chlorosulfonyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 82388886

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (CID 106335639) is methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCCS(=O)(=O)N(C)C)[nH]1.
What is the InChIKey of methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XVBPTRLUZIXJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-14(2)19(16,17)7-6-12-8-9-4-5-10(13-9)11(15)18-3/h4-5,12-13H,6-8H2,1-3H3.
What are the key properties of methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 106335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).