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

C23H37F2N3O3S — CID 90913446

IUPAC1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H37F2N3O3S/c1-4-15-27(2)16-7-5-6-8-17-31-21-12-10-20(11-13-21)28(3)32(29,30)26-23-18-19(24)9-14-22(23)25/h4,9,14,18,20-21,26H,1,5-8,10-13,15-17H2,2-3H3
InChIKeyLSFFXJIOZZRZTO-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.56
Rot. Bonds14

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

1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 90913446) has the molecular formula C23H37F2N3O3S and a molecular weight of 473.63 g/mol. Its IUPAC name is 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID90913446
Molecular FormulaC23H37F2N3O3S
Molecular Weight473.63 g/mol
Exact Mass473.25
IUPAC Name1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C23H37F2N3O3S/c1-4-15-27(2)16-7-5-6-8-17-31-21-12-10-20(11-13-21)28(3)32(29,30)26-23-18-19(24)9-14-22(23)25/h4,9,14,18,20-21,26H,1,5-8,10-13,15-17H2,2-3H3
InChIKeyLSFFXJIOZZRZTO-UHFFFAOYSA-N
XLogP4.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.56
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 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 90913446) is 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Nc2cc(F)ccc2F)CC1.
What is the InChIKey of 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is LSFFXJIOZZRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F2N3O3S/c1-4-15-27(2)16-7-5-6-8-17-31-21-12-10-20(11-13-21)28(3)32(29,30)26-23-18-19(24)9-14-22(23)25/h4,9,14,18,20-21,26H,1,5-8,10-13,15-17H2,2-3H3.
What are the key properties of 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene?
1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 473.63 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 90913446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).