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

C21H34FN3O3S — CID 69195921

IUPAC1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H34FN3O3S/c1-4-14-24(2)15-5-6-16-28-21-12-10-20(11-13-21)25(3)29(26,27)23-19-9-7-8-18(22)17-19/h4,7-9,17,20-21,23H,1,5-6,10-16H2,2-3H3
InChIKeyQFWPVKMNKNPTGQ-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.64
Rot. Bonds12

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

1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69195921) has the molecular formula C21H34FN3O3S and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69195921
Molecular FormulaC21H34FN3O3S
Molecular Weight427.59 g/mol
Exact Mass427.23
IUPAC Name1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H34FN3O3S/c1-4-14-24(2)15-5-6-16-28-21-12-10-20(11-13-21)25(3)29(26,27)23-19-9-7-8-18(22)17-19/h4,7-9,17,20-21,23H,1,5-6,10-16H2,2-3H3
InChIKeyQFWPVKMNKNPTGQ-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.64
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-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69195921) is 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is QFWPVKMNKNPTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O3S/c1-4-14-24(2)15-5-6-16-28-21-12-10-20(11-13-21)25(3)29(26,27)23-19-9-7-8-18(22)17-19/h4,7-9,17,20-21,23H,1,5-6,10-16H2,2-3H3.
What are the key properties of 1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
1-fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 427.59 g/mol, XLogP of 3.64, 12 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-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69195921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).