N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide

C21H33N3O4S — CID 75310565

IUPACN-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCCCCCS(=O)(=O)NOCC1CCCCC1
InChIInChI=1S/C21H33N3O4S/c25-21(13-12-19-11-8-14-22-17-19)23-15-6-1-2-7-16-29(26,27)24-28-18-20-9-4-3-5-10-20/h8,11-14,17,20,24H,1-7,9-10,15-16,18H2,(H,23,25)
InChIKeyJZOSWUISIFCCNY-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.20
Rot. Bonds13

About N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide

N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 75310565) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID75310565
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(C=Cc1cccnc1)NCCCCCCS(=O)(=O)NOCC1CCCCC1
InChIInChI=1S/C21H33N3O4S/c25-21(13-12-19-11-8-14-22-17-19)23-15-6-1-2-7-16-29(26,27)24-28-18-20-9-4-3-5-10-20/h8,11-14,17,20,24H,1-7,9-10,15-16,18H2,(H,23,25)
InChIKeyJZOSWUISIFCCNY-UHFFFAOYSA-N
XLogP3.20
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide (CID 75310565) is N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide is O=C(C=Cc1cccnc1)NCCCCCCS(=O)(=O)NOCC1CCCCC1.
What is the InChIKey of N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is JZOSWUISIFCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c25-21(13-12-19-11-8-14-22-17-19)23-15-6-1-2-7-16-29(26,27)24-28-18-20-9-4-3-5-10-20/h8,11-14,17,20,24H,1-7,9-10,15-16,18H2,(H,23,25).
What are the key properties of N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide?
N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 423.58 g/mol, XLogP of 3.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclohexylmethoxysulfamoyl)hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 75310565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).