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

C13H18N2O4S — CID 102822165

IUPAC(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-8-10(6-7-14-11)4-5-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyMYEQFHRSJZAVLY-SNAWJCMRSA-N
MW298.36 g/mol
LogP1.97
Rot. Bonds5

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

(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822165) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822165
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-8-10(6-7-14-11)4-5-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17)/b5-4+
InChIKeyMYEQFHRSJZAVLY-SNAWJCMRSA-N
XLogP1.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822156
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
(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-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77045165
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
(E)-3-[2-(3-methylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822165) is (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is CC(C)(C)CS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is MYEQFHRSJZAVLY-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-8-10(6-7-14-11)4-5-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).