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

C23H36F2N2O3S — CID 20760577

IUPAC3,4-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)c(F)c2)CC1
InChIInChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-14-22(24)23(25)18-21/h4,13-14,18-20H,1,5-12,15-17H2,2-3H3
InChIKeyBVIZPWAYFCGTMC-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.59
Rot. Bonds13

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

3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (PubChem CID 20760577) has the molecular formula C23H36F2N2O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
PubChem CID20760577
Molecular FormulaC23H36F2N2O3S
Molecular Weight458.62 g/mol
Exact Mass458.24
IUPAC Name3,4-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)c(F)c2)CC1
InChIInChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-14-22(24)23(25)18-21/h4,13-14,18-20H,1,5-12,15-17H2,2-3H3
InChIKeyBVIZPWAYFCGTMC-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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Related Compounds

CID 20760565
CID 20760565
CID 20760568
CID 20760568
CID 20760569
CID 20760569
CID 20760573
CID 20760573
CID 20760580
CID 20760580
CID 22567627
CID 22567627
CID 22567635
CID 22567635
CID 22567637
CID 22567637
CID 22567646
CID 22567646
CID 22567665
CID 22567665
CID 22567674
CID 22567674
CID 22567675
CID 22567675

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide (CID 20760577) is 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3,4-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)c(F)c2)CC1.
What is the InChIKey of 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is BVIZPWAYFCGTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N2O3S/c1-4-15-26(2)16-7-5-6-8-17-30-20-11-9-19(10-12-20)27(3)31(28,29)21-13-14-22(24)23(25)18-21/h4,13-14,18-20H,1,5-12,15-17H2,2-3H3.
What are the key properties of 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide?
3,4-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 3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 20760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).