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

C23H37FN2O3S — CID 22567795

IUPAC2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H37FN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3
InChIKeyXXFGHRDQLSOZKC-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.45
Rot. Bonds13

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

2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 22567795) has the molecular formula C23H37FN2O3S and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID22567795
Molecular FormulaC23H37FN2O3S
Molecular Weight440.63 g/mol
Exact Mass440.25
IUPAC Name2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H37FN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3
InChIKeyXXFGHRDQLSOZKC-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.45
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-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 22567795) is 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is XXFGHRDQLSOZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN2O3S/c1-4-17-25(2)18-9-5-6-10-19-29-21-15-13-20(14-16-21)26(3)30(27,28)23-12-8-7-11-22(23)24/h4,7-8,11-12,20-21H,1,5-6,9-10,13-19H2,2-3H3.
What are the key properties of 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 440.63 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 22567795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).