(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid

C12H16N2O5S — CID 102822156

IUPAC(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C12H16N2O5S/c1-19-7-2-8-20(17,18)14-11-9-10(5-6-13-11)3-4-12(15)16/h3-6,9H,2,7-8H2,1H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyKYAWCGOMGCDYLU-ONEGZZNKSA-N
MW300.34 g/mol
LogP0.96
Rot. Bonds8

About (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822156) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822156
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCOCCCS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C12H16N2O5S/c1-19-7-2-8-20(17,18)14-11-9-10(5-6-13-11)3-4-12(15)16/h3-6,9H,2,7-8H2,1H3,(H,13,14)(H,15,16)/b4-3+
InChIKeyKYAWCGOMGCDYLU-ONEGZZNKSA-N
XLogP0.96
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822156) is (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is COCCCS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is KYAWCGOMGCDYLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-7-2-8-20(17,18)14-11-9-10(5-6-13-11)3-4-12(15)16/h3-6,9H,2,7-8H2,1H3,(H,13,14)(H,15,16)/b4-3+.
What are the key properties of (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).