N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C24H31F3N2O3S — CID 23446661

IUPACN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyLLCWQCXRLPSPBZ-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.59
Rot. Bonds13

About N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 23446661) has the molecular formula C24H31F3N2O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID23446661
Molecular FormulaC24H31F3N2O3S
Molecular Weight484.58 g/mol
Exact Mass484.20
IUPAC NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H31F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-16H,1,5-8,17-19H2,2-3H3
InChIKeyLLCWQCXRLPSPBZ-UHFFFAOYSA-N
XLogP5.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
CID 23446492
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
CID 91535537
N-methyl-N-[4-(6-morpholin-4-ylhexoxy)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446712
N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 23446484
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320
N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 23446582
N-[4-[6-[4-(hydroxymethyl)piperidin-1-yl]hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 23446504
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
CID 68614646

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 23446661) is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LLCWQCXRLPSPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O3S/c1-4-17-28(2)18-7-5-6-8-19-32-22-13-11-21(12-14-22)29(3)33(30,31)23-15-9-20(10-16-23)24(25,26)27/h4,9-16H,1,5-8,17-19H2,2-3H3.
What are the key properties of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 484.58 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23446661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).