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

C9H15N3O4S — CID 79415869

IUPACmethyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCS(N)(=O)=O)[nH]1
InChIInChI=1S/C9H15N3O4S/c1-16-9(13)8-3-2-7(12-8)6-11-4-5-17(10,14)15/h2-3,11-12H,4-6H2,1H3,(H2,10,14,15)
InChIKeyMEZOHOKKYFAQEY-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.82
Rot. Bonds6

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

methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415869) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415869
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namemethyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCS(N)(=O)=O)[nH]1
InChIInChI=1S/C9H15N3O4S/c1-16-9(13)8-3-2-7(12-8)6-11-4-5-17(10,14)15/h2-3,11-12H,4-6H2,1H3,(H2,10,14,15)
InChIKeyMEZOHOKKYFAQEY-UHFFFAOYSA-N
XLogP-0.82
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415460
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415869) is methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCCS(N)(=O)=O)[nH]1.
What is the InChIKey of methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MEZOHOKKYFAQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-16-9(13)8-3-2-7(12-8)6-11-4-5-17(10,14)15/h2-3,11-12H,4-6H2,1H3,(H2,10,14,15).
What are the key properties of methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 261.30 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).