(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

C16H16N2O4S — CID 940354

IUPAC(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C16H16N2O4S/c1-12-4-5-13(6-7-16(19)20)9-15(12)23(21,22)18-11-14-3-2-8-17-10-14/h2-10,18H,11H2,1H3,(H,19,20)/b7-6+
InChIKeyJRMSSIVVFFYDIS-VOTSOKGWSA-N
MW332.38 g/mol
LogP1.97
Rot. Bonds6

About (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 940354) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID940354
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1
InChIInChI=1S/C16H16N2O4S/c1-12-4-5-13(6-7-16(19)20)9-15(12)23(21,22)18-11-14-3-2-8-17-10-14/h2-10,18H,11H2,1H3,(H,19,20)/b7-6+
InChIKeyJRMSSIVVFFYDIS-VOTSOKGWSA-N
XLogP1.97
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (CID 940354) is (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is JRMSSIVVFFYDIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-4-5-13(6-7-16(19)20)9-15(12)23(21,22)18-11-14-3-2-8-17-10-14/h2-10,18H,11H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 940354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).