1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene

C24H40FN3O3S — CID 69195687

IUPAC1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-8-6-5-7-9-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-22-12-10-11-21(25)20-22/h4,10-12,20,23-24,26H,1,5-9,13-19H2,2-3H3
InChIKeyZIMQSKSJXWLNEL-UHFFFAOYSA-N
MW469.67 g/mol
LogP4.81
Rot. Bonds15

About 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene

1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69195687) has the molecular formula C24H40FN3O3S and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69195687
Molecular FormulaC24H40FN3O3S
Molecular Weight469.67 g/mol
Exact Mass469.28
IUPAC Name1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-8-6-5-7-9-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-22-12-10-11-21(25)20-22/h4,10-12,20,23-24,26H,1,5-9,13-19H2,2-3H3
InChIKeyZIMQSKSJXWLNEL-UHFFFAOYSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69195687) is 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is ZIMQSKSJXWLNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-8-6-5-7-9-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-22-12-10-11-21(25)20-22/h4,10-12,20,23-24,26H,1,5-9,13-19H2,2-3H3.
What are the key properties of 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 469.67 g/mol, XLogP of 4.81, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69195687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).