butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate

C12H20N2O4S — CID 114612651

IUPACbutan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCn1cc(S(N)(=O)=O)cc1C(=O)OC(C)CC
InChIInChI=1S/C12H20N2O4S/c1-4-6-14-8-10(19(13,16)17)7-11(14)12(15)18-9(3)5-2/h7-9H,4-6H2,1-3H3,(H2,13,16,17)
InChIKeyICKDUVJQBPSEPX-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.50
Rot. Bonds6

About butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate

butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate (PubChem CID 114612651) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
PubChem CID114612651
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Namebutan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate
SMILESCCCn1cc(S(N)(=O)=O)cc1C(=O)OC(C)CC
InChIInChI=1S/C12H20N2O4S/c1-4-6-14-8-10(19(13,16)17)7-11(14)12(15)18-9(3)5-2/h7-9H,4-6H2,1-3H3,(H2,13,16,17)
InChIKeyICKDUVJQBPSEPX-UHFFFAOYSA-N
XLogP1.50
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate (CID 114612651) is butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate is CCCn1cc(S(N)(=O)=O)cc1C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
The InChIKey is ICKDUVJQBPSEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-6-14-8-10(19(13,16)17)7-11(14)12(15)18-9(3)5-2/h7-9H,4-6H2,1-3H3,(H2,13,16,17).
What are the key properties of butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate?
butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-propyl-4-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 114612651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).