2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

C23H36F2N2O3S — CID 20760573

IUPAC2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-21-12-10-20(11-13-21)27(3)31(28,29)23-14-9-19(24)18-22(23)25/h4,9,14,18,20-21H,1,5-8,10-13,15-17H2,2-3H3
InChIKeyFTAAGBJWPSHYBD-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.59
Rot. Bonds13

About 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760573) has the molecular formula C23H36F2N2O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760573
Molecular FormulaC23H36F2N2O3S
Molecular Weight458.62 g/mol
Exact Mass458.24
IUPAC Name2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-21-12-10-20(11-13-21)27(3)31(28,29)23-14-9-19(24)18-22(23)25/h4,9,14,18,20-21H,1,5-8,10-13,15-17H2,2-3H3
InChIKeyFTAAGBJWPSHYBD-UHFFFAOYSA-N
XLogP4.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 20760573) is 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is FTAAGBJWPSHYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-21-12-10-20(11-13-21)27(3)31(28,29)23-14-9-19(24)18-22(23)25/h4,9,14,18,20-21H,1,5-8,10-13,15-17H2,2-3H3.
What are the key properties of 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 458.62 g/mol, XLogP of 4.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).