2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid

C15H19NO6S — CID 136549120

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H19NO6S/c17-14(18)10-11-4-1-2-7-16(11)23(19,20)13-6-3-5-12-15(13)22-9-8-21-12/h3,5-6,11H,1-2,4,7-10H2,(H,17,18)
InChIKeySWCGBTYCRLUMGR-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.48
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid

2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid (PubChem CID 136549120) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
PubChem CID136549120
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCCN1S(=O)(=O)c1cccc2c1OCCO2
InChIInChI=1S/C15H19NO6S/c17-14(18)10-11-4-1-2-7-16(11)23(19,20)13-6-3-5-12-15(13)22-9-8-21-12/h3,5-6,11H,1-2,4,7-10H2,(H,17,18)
InChIKeySWCGBTYCRLUMGR-UHFFFAOYSA-N
XLogP1.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid (CID 136549120) is 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid is O=C(O)CC1CCCCN1S(=O)(=O)c1cccc2c1OCCO2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid?
The InChIKey is SWCGBTYCRLUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-14(18)10-11-4-1-2-7-16(11)23(19,20)13-6-3-5-12-15(13)22-9-8-21-12/h3,5-6,11H,1-2,4,7-10H2,(H,17,18).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid?
2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 136549120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).