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

C12H16N2O4S2 — CID 115987040

IUPAC(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCSCCN(C)S(=O)(=O)c1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H16N2O4S2/c1-14(5-6-19-2)20(17,18)11-7-10(8-13-9-11)3-4-12(15)16/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyUAFZOCKKZOWLHW-ONEGZZNKSA-N
MW316.40 g/mol
LogP1.16
Rot. Bonds7

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

(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 115987040) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID115987040
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCSCCN(C)S(=O)(=O)c1cncc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H16N2O4S2/c1-14(5-6-19-2)20(17,18)11-7-10(8-13-9-11)3-4-12(15)16/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyUAFZOCKKZOWLHW-ONEGZZNKSA-N
XLogP1.16
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
3-[5-(dipropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76923082
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922859
3-[5-(3-methylsulfanylpropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76996670
(E)-3-[3-fluoro-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663961
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77004571
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798
3-[5-(1H-imidazol-5-ylmethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77075340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid (CID 115987040) is (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is CSCCN(C)S(=O)(=O)c1cncc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UAFZOCKKZOWLHW-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-14(5-6-19-2)20(17,18)11-7-10(8-13-9-11)3-4-12(15)16/h3-4,7-9H,5-6H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[methyl(2-methylsulfanylethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 115987040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).