3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid

C17H18N2O4S — CID 73399082

IUPAC3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H18N2O4S/c1-2-19(13-15-9-11-18-12-10-15)24(22,23)16-6-3-14(4-7-16)5-8-17(20)21/h3-12H,2,13H2,1H3,(H,20,21)
InChIKeyFYUIBNDHVAYANK-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.39
Rot. Bonds7

About 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 73399082) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID73399082
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1ccncc1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C17H18N2O4S/c1-2-19(13-15-9-11-18-12-10-15)24(22,23)16-6-3-14(4-7-16)5-8-17(20)21/h3-12H,2,13H2,1H3,(H,20,21)
InChIKeyFYUIBNDHVAYANK-UHFFFAOYSA-N
XLogP2.39
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.39
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

3-[3-[ethyl(pyridin-4-ylmethyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 4969110
4-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61138237
N-ethyl-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 5003248
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63618317
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
5-[ethyl(pyridin-4-ylmethyl)sulfamoyl]furan-2-carboxylic acid
CID 60952354
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-ethyl-N-phenylprop-2-enamide
CID 16558543
4-[[ethyl(sulfamoyl)amino]methyl]pyridine
CID 112688980

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 73399082) is 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid is CCN(Cc1ccncc1)S(=O)(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is FYUIBNDHVAYANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-19(13-15-9-11-18-12-10-15)24(22,23)16-6-3-14(4-7-16)5-8-17(20)21/h3-12H,2,13H2,1H3,(H,20,21).
What are the key properties of 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(pyridin-4-ylmethyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 73399082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).