N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C22H35F3N2O4S — CID 91546825

IUPACN-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOCCN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H35F3N2O4S/c1-27(14-16-30-2)13-3-4-15-31-20-9-5-18(6-10-20)17-26-32(28,29)21-11-7-19(8-12-21)22(23,24)25/h7-8,11-12,18,20,26H,3-6,9-10,13-17H2,1-2H3
InChIKeyMTQVPUDKQLDRLO-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.92
Rot. Bonds13

About N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91546825) has the molecular formula C22H35F3N2O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91546825
Molecular FormulaC22H35F3N2O4S
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC NameN-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOCCN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H35F3N2O4S/c1-27(14-16-30-2)13-3-4-15-31-20-9-5-18(6-10-20)17-26-32(28,29)21-11-7-19(8-12-21)22(23,24)25/h7-8,11-12,18,20,26H,3-6,9-10,13-17H2,1-2H3
InChIKeyMTQVPUDKQLDRLO-UHFFFAOYSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(dimethylamino)butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91476936
N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91597614
N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
CID 70020974
N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567635
N-[[4-[5-(ethylamino)pentyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90912734
N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 70021096
1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
CID 69199165
N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 71456888
4-fluoro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62845055
N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 7451559
[4-(trifluoromethyl)phenyl] N-[4-[4-(dimethoxyamino)butoxy]cyclohexyl]-N-methylcarbamate
CID 139983013
4-chloro-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022140

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 91546825) is N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is COCCN(C)CCCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MTQVPUDKQLDRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N2O4S/c1-27(14-16-30-2)13-3-4-15-31-20-9-5-18(6-10-20)17-26-32(28,29)21-11-7-19(8-12-21)22(23,24)25/h7-8,11-12,18,20,26H,3-6,9-10,13-17H2,1-2H3.
What are the key properties of N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91546825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).