methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate

C17H25N3O5S — CID 20938599

IUPACmethyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCN(Cc2ccco2)C(C)(C)C)c[nH]1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)20(12-13-6-5-9-25-13)8-7-19-26(22,23)14-10-15(18-11-14)16(21)24-4/h5-6,9-11,18-19H,7-8,12H2,1-4H3
InChIKeyWTAXIVAQTROEKW-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.97
Rot. Bonds8

About methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938599) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938599
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Namemethyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCN(Cc2ccco2)C(C)(C)C)c[nH]1
InChIInChI=1S/C17H25N3O5S/c1-17(2,3)20(12-13-6-5-9-25-13)8-7-19-26(22,23)14-10-15(18-11-14)16(21)24-4/h5-6,9-11,18-19H,7-8,12H2,1-4H3
InChIKeyWTAXIVAQTROEKW-UHFFFAOYSA-N
XLogP1.97
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-{[(2-furylmethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2810312
Methyl 4-{[(furan-2-YL)methyl](methyl)sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552125
methyl 4-({[3-(2-furyl)propyl]amino}sulfonyl)-1H-pyrrole-2-carboxylate
CID 20938619
Ethyl 4-(furan-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 20969589
methyl 4-{[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 16018670
ethyl 4-[furan-2-ylmethyl(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923417
Methyl 4-[(4-ethoxyphenyl)(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 20938586
methyl 4-[(2-ethoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552072
5-(Furan-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
CID 2810321
N-(4-Ethoxyphenyl)-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxamide
CID 16018602
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18120037
Methyl 4-{butyl[(furan-2-YL)methyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 20938596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938599) is methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCN(Cc2ccco2)C(C)(C)C)c[nH]1.
What is the InChIKey of methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WTAXIVAQTROEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-17(2,3)20(12-13-6-5-9-25-13)8-7-19-26(22,23)14-10-15(18-11-14)16(21)24-4/h5-6,9-11,18-19H,7-8,12H2,1-4H3.
What are the key properties of methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[tert-butyl(furan-2-ylmethyl)amino]ethylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).