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

C21H33F3N2O4S — CID 91597614

IUPACN-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCO)CCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H33F3N2O4S/c1-2-26(13-14-27)12-3-15-30-19-8-4-17(5-9-19)16-25-31(28,29)20-10-6-18(7-11-20)21(22,23)24/h6-7,10-11,17,19,25,27H,2-5,8-9,12-16H2,1H3
InChIKeyREUFIQUXAWKXKD-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.26
Rot. Bonds12

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

N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 91597614) has the molecular formula C21H33F3N2O4S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID91597614
Molecular FormulaC21H33F3N2O4S
Molecular Weight466.57 g/mol
Exact Mass466.21
IUPAC NameN-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCO)CCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H33F3N2O4S/c1-2-26(13-14-27)12-3-15-30-19-8-4-17(5-9-19)16-25-31(28,29)20-10-6-18(7-11-20)21(22,23)24/h6-7,10-11,17,19,25,27H,2-5,8-9,12-16H2,1H3
InChIKeyREUFIQUXAWKXKD-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
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-[4-[2-methoxyethyl(methyl)amino]butoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91546825
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
4-bromo-N-[4-[6-[ethyl(2-hydroxyethyl)amino]hexoxy]cyclohexyl]-N-methylbenzenesulfonamide
CID 22567660
N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 70021096
[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]methylcarbamic acid
CID 22568053
N-[4-[3-[bis(2-hydroxyethyl)amino]propyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567827
N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-N-methyl-4-nitrobenzenesulfonamide
CID 22567734
N-[[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]methyl]-4-nitrobenzenesulfonamide
CID 70020974
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
N-[(1-benzylpiperidin-1-ium-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 7451559

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 91597614) is N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is CCN(CCO)CCCOC1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is REUFIQUXAWKXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N2O4S/c1-2-26(13-14-27)12-3-15-30-19-8-4-17(5-9-19)16-25-31(28,29)20-10-6-18(7-11-20)21(22,23)24/h6-7,10-11,17,19,25,27H,2-5,8-9,12-16H2,1H3.
What are the key properties of N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 466.57 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91597614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).