(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C22H34FN3O4S — CID 46235850

IUPAC(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1
InChIInChI=1S/C22H34FN3O4S/c23-13-16-26(30-19-21-8-3-1-4-9-21)31(28,29)17-6-2-5-15-25-22(27)12-11-20-10-7-14-24-18-20/h7,10-12,14,18,21H,1-6,8-9,13,15-17,19H2,(H,25,27)/b12-11+
InChIKeyVWLKORCNWDVFMY-VAWYXSNFSA-N
MW455.60 g/mol
LogP3.49
Rot. Bonds14

About (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 46235850) has the molecular formula C22H34FN3O4S and a molecular weight of 455.60 g/mol. Its IUPAC name is (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID46235850
Molecular FormulaC22H34FN3O4S
Molecular Weight455.60 g/mol
Exact Mass455.23
IUPAC Name(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1
InChIInChI=1S/C22H34FN3O4S/c23-13-16-26(30-19-21-8-3-1-4-9-21)31(28,29)17-6-2-5-15-25-22(27)12-11-20-10-7-14-24-18-20/h7,10-12,14,18,21H,1-6,8-9,13,15-17,19H2,(H,25,27)/b12-11+
InChIKeyVWLKORCNWDVFMY-VAWYXSNFSA-N
XLogP3.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 46235850) is (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCCS(=O)(=O)N(CCF)OCC1CCCCC1.
What is the InChIKey of (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is VWLKORCNWDVFMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H34FN3O4S/c23-13-16-26(30-19-21-8-3-1-4-9-21)31(28,29)17-6-2-5-15-25-22(27)12-11-20-10-7-14-24-18-20/h7,10-12,14,18,21H,1-6,8-9,13,15-17,19H2,(H,25,27)/b12-11+.
What are the key properties of (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 455.60 g/mol, XLogP of 3.49, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[cyclohexylmethoxy(2-fluoroethyl)sulfamoyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 46235850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).