N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C22H35F3N2O4S — CID 22567635

IUPACN-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CCOC
InChIInChI=1S/C22H35F3N2O4S/c1-4-27(15-17-30-3)14-5-16-31-20-10-8-19(9-11-20)26(2)32(28,29)21-12-6-18(7-13-21)22(23,24)25/h6-7,12-13,19-20H,4-5,8-11,14-17H2,1-3H3
InChIKeyAAFGQBIVDOCILL-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.01
Rot. Bonds12

About N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567635) has the molecular formula C22H35F3N2O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567635
Molecular FormulaC22H35F3N2O4S
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC NameN-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CCOC
InChIInChI=1S/C22H35F3N2O4S/c1-4-27(15-17-30-3)14-5-16-31-20-10-8-19(9-11-20)26(2)32(28,29)21-12-6-18(7-13-21)22(23,24)25/h6-7,12-13,19-20H,4-5,8-11,14-17H2,1-3H3
InChIKeyAAFGQBIVDOCILL-UHFFFAOYSA-N
XLogP4.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 132568757
(2R,5R)-2-butyl-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine;(2S,5S)-2-butyl-3,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 168334419
trans-N-(3-hydroxy-propyl)-N-methyl-3-{4-[methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionamide
CID 11225387
trans-N-(2-dimethylamino-ethyl)-N-methyl-3-{4-[methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionamide
CID 11317890
trans-3-{4-[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionic acid methyl ester
CID 11531916
N-methyl-N-[4-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11648864
trans-N-(4-Hydroxy-cyclohexyl)-N-methyl-4-trifluoromethyl-benzenesulfonamide
CID 11652958
N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 20760569
2,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 20760573
3,4-difluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 20760577
N-(4-hydroxycyclohexyl)-N-methyl-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280847
N-ethyl-N-(2-hydroxyethyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280868

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567635) is N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)CCOC.
What is the InChIKey of N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AAFGQBIVDOCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N2O4S/c1-4-27(15-17-30-3)14-5-16-31-20-10-8-19(9-11-20)26(2)32(28,29)21-12-6-18(7-13-21)22(23,24)25/h6-7,12-13,19-20H,4-5,8-11,14-17H2,1-3H3.
What are the key properties of N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[ethyl(2-methoxyethyl)amino]propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).