3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

C13H18N2O4S — CID 77045165

IUPAC3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CS(=O)(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySBTPBDCDJRFIAE-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.97
Rot. Bonds5

About 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid

3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (PubChem CID 77045165) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
PubChem CID77045165
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
SMILESCC(C)(C)CS(=O)(=O)Nc1cccc(C=CC(=O)O)n1
InChIInChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySBTPBDCDJRFIAE-UHFFFAOYSA-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-[6-(sulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114959594
(E)-3-[6-(2-methylpropylsulfamoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114816709
(E)-3-[6-(3,3-dimethylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 109374977
3-[6-(1-cyanoethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 77072873
3-[6-(difluoromethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971386
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
3-[6-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-2-pyridinyl]prop-2-enoic acid
CID 77021109
3-[6-(oxolan-2-ylmethylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76988941
(E)-3-[6-[(2-methoxyacetyl)amino]-2-pyridinyl]prop-2-enoic acid
CID 94230843
3-[6-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]prop-2-enoic acid
CID 76906299
3-[6-(2-methylbutanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 54971815
(E)-3-[6-(3-methylpentanoylamino)-2-pyridinyl]prop-2-enoic acid
CID 114876532

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid (CID 77045165) is 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is CC(C)(C)CS(=O)(=O)Nc1cccc(C=CC(=O)O)n1.
What is the InChIKey of 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is SBTPBDCDJRFIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(2,3)9-20(18,19)15-11-6-4-5-10(14-11)7-8-12(16)17/h4-8H,9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid?
3-[6-(2,2-dimethylpropylsulfonylamino)-2-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 3-[6-(2,2-dimethylpropylsulfonylamino)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77045165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).