N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C22H35F3N2O3S — CID 71456888

IUPACN-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3
InChIKeyYPKPOCIBCOOAFB-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.37
Rot. Bonds11

About N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71456888) has the molecular formula C22H35F3N2O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71456888
Molecular FormulaC22H35F3N2O3S
Molecular Weight464.59 g/mol
Exact Mass464.23
IUPAC NameN-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3
InChIKeyYPKPOCIBCOOAFB-UHFFFAOYSA-N
XLogP4.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(5-(diethylamino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567752
N-(4-(5-(allyl(methyl)amino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567773
N-(4-(4-(1-(diethylamino)cyclopropyl)butyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567883
N-(4-(5-(diethylamino)-5-methylhexyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22567916
N-(4-(5-(bis(2-hydroxyethyl)amino)pentyl)cyclohexyl)-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 22568056
(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 44570938
(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 71456887
1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, 4-methylbenzenesulfonate (1:1)
CID 100840
[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 11990910
N-[2-(4-fluorophenyl)prop-2-enyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 177856027
N-[(2S,3R)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
CID 54648972
N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
CID 54648973

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 71456888) is N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YPKPOCIBCOOAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3.
What are the key properties of N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 464.59 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71456888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).