1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene

C24H40FN3O3S — CID 69198225

IUPAC1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-7-5-6-8-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-20-21-9-11-22(25)12-10-21/h4,9-12,23-24,26H,1,5-8,13-20H2,2-3H3
InChIKeyYSUJRKLGVBCGHZ-UHFFFAOYSA-N
MW469.67 g/mol
LogP4.10
Rot. Bonds15

About 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene

1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene (PubChem CID 69198225) has the molecular formula C24H40FN3O3S and a molecular weight of 469.67 g/mol. Its IUPAC name is 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene
PubChem CID69198225
Molecular FormulaC24H40FN3O3S
Molecular Weight469.67 g/mol
Exact Mass469.28
IUPAC Name1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-7-5-6-8-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-20-21-9-11-22(25)12-10-21/h4,9-12,23-24,26H,1,5-8,13-20H2,2-3H3
InChIKeyYSUJRKLGVBCGHZ-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene?
The IUPAC name of 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene (CID 69198225) is 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene?
The canonical SMILES for 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene?
The InChIKey is YSUJRKLGVBCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN3O3S/c1-4-17-27(2)18-7-5-6-8-19-31-24-15-13-23(14-16-24)28(3)32(29,30)26-20-21-9-11-22(25)12-10-21/h4,9-12,23-24,26H,1,5-8,13-20H2,2-3H3.
What are the key properties of 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene?
1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene has a molecular weight of 469.67 g/mol, XLogP of 4.10, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]methyl]benzene is sourced from PubChem (CID 69198225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).