3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide

C21H34F2N2O3S — CID 22568067

IUPAC3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESCCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H34F2N2O3S/c1-4-13-24(2)14-5-6-15-28-18-9-7-17(8-10-18)25(3)29(26,27)19-11-12-20(22)21(23)16-19/h11-12,16-18H,4-10,13-15H2,1-3H3
InChIKeyDNTXOQLHSYXMLY-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.04
Rot. Bonds11

About 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide

3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide (PubChem CID 22568067) has the molecular formula C21H34F2N2O3S and a molecular weight of 432.58 g/mol. Its IUPAC name is 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide
PubChem CID22568067
Molecular FormulaC21H34F2N2O3S
Molecular Weight432.58 g/mol
Exact Mass432.23
IUPAC Name3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide
SMILESCCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H34F2N2O3S/c1-4-13-24(2)14-5-6-15-28-18-9-7-17(8-10-18)25(3)29(26,27)19-11-12-20(22)21(23)16-19/h11-12,16-18H,4-10,13-15H2,1-3H3
InChIKeyDNTXOQLHSYXMLY-UHFFFAOYSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide (CID 22568067) is 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide is CCCN(C)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
The InChIKey is DNTXOQLHSYXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N2O3S/c1-4-13-24(2)14-5-6-15-28-18-9-7-17(8-10-18)25(3)29(26,27)19-11-12-20(22)21(23)16-19/h11-12,16-18H,4-10,13-15H2,1-3H3.
What are the key properties of 3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide?
3,4-difluoro-N-methyl-N-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide has a molecular weight of 432.58 g/mol, XLogP of 4.04, 11 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-[4-[methyl(propyl)amino]butoxy]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 22568067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).