3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

C13H16N2O5S — CID 76988941

IUPAC3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)CC2CCCO2)n1
InChIInChI=1S/C13H16N2O5S/c16-13(17)7-6-10-3-1-5-12(14-10)15-21(18,19)9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,14,15)(H,16,17)
InChIKeyXEVGOKLQXBTETE-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.10
Rot. Bonds6

About 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 76988941) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID76988941
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NS(=O)(=O)CC2CCCO2)n1
InChIInChI=1S/C13H16N2O5S/c16-13(17)7-6-10-3-1-5-12(14-10)15-21(18,19)9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,14,15)(H,16,17)
InChIKeyXEVGOKLQXBTETE-UHFFFAOYSA-N
XLogP1.10
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
(E)-3-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
N-(5-iodo-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 65098715
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
CID 63246519
6-[[(2S)-oxolan-2-yl]methylamino]pyridine-2-carboxylic acid
CID 94378458
(2R)-2-(oxolan-2-ylmethylsulfonylamino)-2-phenylacetic acid
CID 63247069
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-(oxolan-2-yl)methanesulfonamide
CID 102821586
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
N-(3-amino-2-pyridinyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113391859
N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 65033474

Frequently Asked Questions

What is the IUPAC name of 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 76988941) is 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NS(=O)(=O)CC2CCCO2)n1.
What is the InChIKey of 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is XEVGOKLQXBTETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-13(17)7-6-10-3-1-5-12(14-10)15-21(18,19)9-11-4-2-8-20-11/h1,3,5-7,11H,2,4,8-9H2,(H,14,15)(H,16,17).
What are the key properties of 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76988941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).