N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C24H37F3N2O3S — CID 22567675

IUPACN-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1
InChIInChI=1S/C24H37F3N2O3S/c1-19(29-16-4-3-5-17-29)7-6-18-32-22-12-10-21(11-13-22)28(2)33(30,31)23-14-8-20(9-15-23)24(25,26)27/h8-9,14-15,19,21-22H,3-7,10-13,16-18H2,1-2H3
InChIKeyXNSDPPIVQBGHCE-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.31
Rot. Bonds9

About N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567675) has the molecular formula C24H37F3N2O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567675
Molecular FormulaC24H37F3N2O3S
Molecular Weight490.63 g/mol
Exact Mass490.25
IUPAC NameN-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1
InChIInChI=1S/C24H37F3N2O3S/c1-19(29-16-4-3-5-17-29)7-6-18-32-22-12-10-21(11-13-22)28(2)33(30,31)23-14-8-20(9-15-23)24(25,26)27/h8-9,14-15,19,21-22H,3-7,10-13,16-18H2,1-2H3
InChIKeyXNSDPPIVQBGHCE-UHFFFAOYSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.31
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 N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567675) is N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is CC(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1.
What is the InChIKey of N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XNSDPPIVQBGHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O3S/c1-19(29-16-4-3-5-17-29)7-6-18-32-22-12-10-21(11-13-22)28(2)33(30,31)23-14-8-20(9-15-23)24(25,26)27/h8-9,14-15,19,21-22H,3-7,10-13,16-18H2,1-2H3.
What are the key properties of N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(4-piperidin-1-ylpentoxy)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).