2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid

C12H17N3O5S — CID 116681351

IUPAC2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(S(N)(=O)=O)cn2C)C1
InChIInChI=1S/C12H17N3O5S/c1-7(12(17)18)8-4-15(5-8)11(16)10-3-9(6-14(10)2)21(13,19)20/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,19,20)
InChIKeyQJHWDFBLEPLZOY-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.53
Rot. Bonds4

About 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681351) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116681351
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cc(S(N)(=O)=O)cn2C)C1
InChIInChI=1S/C12H17N3O5S/c1-7(12(17)18)8-4-15(5-8)11(16)10-3-9(6-14(10)2)21(13,19)20/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,19,20)
InChIKeyQJHWDFBLEPLZOY-UHFFFAOYSA-N
XLogP-0.53
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid (CID 116681351) is 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2cc(S(N)(=O)=O)cn2C)C1.
What is the InChIKey of 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is QJHWDFBLEPLZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-7(12(17)18)8-4-15(5-8)11(16)10-3-9(6-14(10)2)21(13,19)20/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,19,20).
What are the key properties of 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-4-sulfamoylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).