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

C23H38FN3O3S — CID 90878274

IUPAC1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H38FN3O3S/c1-4-17-26(2)18-7-5-6-8-19-30-23-15-13-22(14-16-23)27(3)31(28,29)25-21-11-9-20(24)10-12-21/h4,9-12,22-23,25H,1,5-8,13-19H2,2-3H3
InChIKeyCIHYWYHOSFFQMM-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.42
Rot. Bonds14

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

1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 90878274) has the molecular formula C23H38FN3O3S and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID90878274
Molecular FormulaC23H38FN3O3S
Molecular Weight455.64 g/mol
Exact Mass455.26
IUPAC Name1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H38FN3O3S/c1-4-17-26(2)18-7-5-6-8-19-30-23-15-13-22(14-16-23)27(3)31(28,29)25-21-11-9-20(24)10-12-21/h4,9-12,22-23,25H,1,5-8,13-19H2,2-3H3
InChIKeyCIHYWYHOSFFQMM-UHFFFAOYSA-N
XLogP4.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.42
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]benzene?
The IUPAC name of 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 90878274) is 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is CIHYWYHOSFFQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN3O3S/c1-4-17-26(2)18-7-5-6-8-19-30-23-15-13-22(14-16-23)27(3)31(28,29)25-21-11-9-20(24)10-12-21/h4,9-12,22-23,25H,1,5-8,13-19H2,2-3H3.
What are the key properties of 1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
1-fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 455.64 g/mol, XLogP of 4.42, 14 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]benzene is sourced from PubChem (CID 90878274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).