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

C16H16N2O4S — CID 940353

IUPAC3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=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)
InChIKeyJRMSSIVVFFYDIS-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.97
Rot. Bonds6

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

3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 940353) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID940353
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=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)
InChIKeyJRMSSIVVFFYDIS-UHFFFAOYSA-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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Related Compounds

4-methyl-N-(2-methylphenyl)-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 6462073
5-amino-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 59436024
N-benzyl-2-methyl-5-[(pyridine-3-carbonylamino)carbamoyl]benzenesulfonamide
CID 35016747
2,5-dimethyl-N-[2-(pyridin-3-ylmethylsulfamoyl)ethyl]benzenesulfonamide
CID 110345197
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
7-methyl-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758904
5-ethoxy-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 977109
4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
2-methyl-N-(pyridin-3-ylmethyl)-5-(4-sulfanylidene-3H-phthalazin-1-yl)benzenesulfonamide
CID 1307535
2-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47104151

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (CID 940353) is 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCc1cccnc1.
What is the InChIKey of 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is JRMSSIVVFFYDIS-UHFFFAOYSA-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).
What are the key properties of 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
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 3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 940353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).