3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid

C11H14N2O4S — CID 76922838

IUPAC3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCN(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-3-13(2)18(16,17)10-6-9(7-12-8-10)4-5-11(14)15/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyDUIRMUOYXKOLAH-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.82
Rot. Bonds5

About 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76922838) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76922838
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCN(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-3-13(2)18(16,17)10-6-9(7-12-8-10)4-5-11(14)15/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyDUIRMUOYXKOLAH-UHFFFAOYSA-N
XLogP0.82
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 115987040
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
3-[5-(dipropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76923082
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[5-(1-cyclopropylethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922893
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340

Frequently Asked Questions

What is the IUPAC name of 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76922838) is 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is CCN(C)S(=O)(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DUIRMUOYXKOLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-13(2)18(16,17)10-6-9(7-12-8-10)4-5-11(14)15/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).