tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate

C13H18N2O4S2 — CID 163627829

IUPACtert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@@H]1c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(16)15-8-4-5-9(15)10-6-7-11(20-10)21(14,17)18/h4,6-9H,5H2,1-3H3,(H2,14,17,18)/t9-/m1/s1
InChIKeyHTNPJPJAHDHHAZ-SECBINFHSA-N
MW330.43 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 163627829) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID163627829
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Nametert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@@H]1c1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(16)15-8-4-5-9(15)10-6-7-11(20-10)21(14,17)18/h4,6-9H,5H2,1-3H3,(H2,14,17,18)/t9-/m1/s1
InChIKeyHTNPJPJAHDHHAZ-SECBINFHSA-N
XLogP2.59
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134954663
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CID 154714370
CID 154714370
CID 20827626
CID 20827626
CID 54560404
CID 54560404
CID 141235244
CID 141235244
CID 146570589
CID 146570589
CID 146570591
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CID 146571014
CID 146571014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate (CID 163627829) is tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC[C@@H]1c1ccc(S(N)(=O)=O)s1.
What is the InChIKey of tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is HTNPJPJAHDHHAZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(16)15-8-4-5-9(15)10-6-7-11(20-10)21(14,17)18/h4,6-9H,5H2,1-3H3,(H2,14,17,18)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(5-sulfamoylthiophen-2-yl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 163627829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).