methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate

C17H22N2O4S — CID 20938572

IUPACmethyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)19(12-13-8-6-5-7-9-13)24(21,22)14-10-15(18-11-14)16(20)23-4/h5-11,18H,12H2,1-4H3
InChIKeyBYIUKOHNHWBUKF-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.79
Rot. Bonds5

About methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 20938572) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID20938572
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)19(12-13-8-6-5-7-9-13)24(21,22)14-10-15(18-11-14)16(20)23-4/h5-11,18H,12H2,1-4H3
InChIKeyBYIUKOHNHWBUKF-UHFFFAOYSA-N
XLogP2.79
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 20938572) is methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)c[nH]1.
What is the InChIKey of methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BYIUKOHNHWBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)19(12-13-8-6-5-7-9-13)24(21,22)14-10-15(18-11-14)16(20)23-4/h5-11,18H,12H2,1-4H3.
What are the key properties of methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl(tert-butyl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20938572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).