N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C24H37F3N2O2S — CID 22294238

IUPACN-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1CCC(CCCCCN2CCCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H37F3N2O2S/c1-28(32(30,31)23-14-12-22(13-15-23)24(25,26)27)19-21-10-8-20(9-11-21)7-3-2-4-16-29-17-5-6-18-29/h12-15,20-21H,2-11,16-19H2,1H3
InChIKeyYGMSYPYKZYARCM-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.79
Rot. Bonds10

About N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22294238) has the molecular formula C24H37F3N2O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22294238
Molecular FormulaC24H37F3N2O2S
Molecular Weight474.63 g/mol
Exact Mass474.25
IUPAC NameN-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CC1CCC(CCCCCN2CCCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H37F3N2O2S/c1-28(32(30,31)23-14-12-22(13-15-23)24(25,26)27)19-21-10-8-20(9-11-21)7-3-2-4-16-29-17-5-6-18-29/h12-15,20-21H,2-11,16-19H2,1H3
InChIKeyYGMSYPYKZYARCM-UHFFFAOYSA-N
XLogP5.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22294238) is N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is CN(CC1CCC(CCCCCN2CCCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YGMSYPYKZYARCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O2S/c1-28(32(30,31)23-14-12-22(13-15-23)24(25,26)27)19-21-10-8-20(9-11-21)7-3-2-4-16-29-17-5-6-18-29/h12-15,20-21H,2-11,16-19H2,1H3.
What are the key properties of N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 474.63 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(5-pyrrolidin-1-ylpentyl)cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22294238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).