4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid

C26H33N3O7S — CID 91089353

IUPAC4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C2OCc3cc(-c4ccc(S(=O)(=O)NCCN5CCOCC5)cc4)ccc3O2)CC1
InChIInChI=1S/C26H33N3O7S/c30-26(31)29-10-7-20(8-11-29)25-35-18-22-17-21(3-6-24(22)36-25)19-1-4-23(5-2-19)37(32,33)27-9-12-28-13-15-34-16-14-28/h1-6,17,20,25,27H,7-16,18H2,(H,30,31)
InChIKeyQBHKSLOXZFDALL-UHFFFAOYSA-N
MW531.63 g/mol
LogP2.59
Rot. Bonds7

About 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid

4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid (PubChem CID 91089353) has the molecular formula C26H33N3O7S and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
PubChem CID91089353
Molecular FormulaC26H33N3O7S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C2OCc3cc(-c4ccc(S(=O)(=O)NCCN5CCOCC5)cc4)ccc3O2)CC1
InChIInChI=1S/C26H33N3O7S/c30-26(31)29-10-7-20(8-11-29)25-35-18-22-17-21(3-6-24(22)36-25)19-1-4-23(5-2-19)37(32,33)27-9-12-28-13-15-34-16-14-28/h1-6,17,20,25,27H,7-16,18H2,(H,30,31)
InChIKeyQBHKSLOXZFDALL-UHFFFAOYSA-N
XLogP2.59
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid (CID 91089353) is 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C2OCc3cc(-c4ccc(S(=O)(=O)NCCN5CCOCC5)cc4)ccc3O2)CC1.
What is the InChIKey of 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is QBHKSLOXZFDALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S/c30-26(31)29-10-7-20(8-11-29)25-35-18-22-17-21(3-6-24(22)36-25)19-1-4-23(5-2-19)37(32,33)27-9-12-28-13-15-34-16-14-28/h1-6,17,20,25,27H,7-16,18H2,(H,30,31).
What are the key properties of 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 531.63 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-morpholin-4-ylethylsulfamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91089353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).