4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid

C13H20N2O5S — CID 61374419

IUPAC4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid
SMILESCC(C)Oc1ncccc1CNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-10(2)20-13-11(5-3-7-14-13)9-15-21(18,19)8-4-6-12(16)17/h3,5,7,10,15H,4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyPOWRKJGFTVWLPN-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.15
Rot. Bonds9

About 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid

4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid (PubChem CID 61374419) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid
PubChem CID61374419
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid
SMILESCC(C)Oc1ncccc1CNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C13H20N2O5S/c1-10(2)20-13-11(5-3-7-14-13)9-15-21(18,19)8-4-6-12(16)17/h3,5,7,10,15H,4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyPOWRKJGFTVWLPN-UHFFFAOYSA-N
XLogP1.15
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid?
The IUPAC name of 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid (CID 61374419) is 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid is CC(C)Oc1ncccc1CNS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid?
The InChIKey is POWRKJGFTVWLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-10(2)20-13-11(5-3-7-14-13)9-15-21(18,19)8-4-6-12(16)17/h3,5,7,10,15H,4,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid?
4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propan-2-yloxy-3-pyridinyl)methylsulfamoyl]butanoic acid is sourced from PubChem (CID 61374419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).