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

C23H37FN2O3S — CID 20760580

IUPAC3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C23H37FN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3
InChIKeyMGOVKHVOYLMDNY-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.45
Rot. Bonds13

About 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide

3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760580) has the molecular formula C23H37FN2O3S and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760580
Molecular FormulaC23H37FN2O3S
Molecular Weight440.63 g/mol
Exact Mass440.25
IUPAC Name3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C23H37FN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3
InChIKeyMGOVKHVOYLMDNY-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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Related Compounds

CID 20760565
CID 20760565
CID 20760568
CID 20760568
CID 20760569
CID 20760569
CID 20760573
CID 20760573
CID 20760577
CID 20760577
CID 22567627
CID 22567627
CID 22567637
CID 22567637
CID 22567646
CID 22567646
CID 22567665
CID 22567665
CID 22567674
CID 22567674
CID 22567675
CID 22567675
CID 22567685
CID 22567685

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 20760580) is 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is MGOVKHVOYLMDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN2O3S/c1-4-16-25(2)17-7-5-6-8-18-29-22-14-12-21(13-15-22)26(3)30(27,28)23-11-9-10-20(24)19-23/h4,9-11,19,21-22H,1,5-8,12-18H2,2-3H3.
What are the key properties of 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
3-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 3-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).