N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C25H26F3NO4S — CID 42698342

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26F3NO4S/c1-18-4-11-22(12-5-18)34(30,31)29(17-20-6-9-21(10-7-20)25(26,27)28)15-14-19-8-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3
InChIKeyWSRZULSVFKAURL-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.46
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 42698342) has the molecular formula C25H26F3NO4S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID42698342
Molecular FormulaC25H26F3NO4S
Molecular Weight493.55 g/mol
Exact Mass493.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H26F3NO4S/c1-18-4-11-22(12-5-18)34(30,31)29(17-20-6-9-21(10-7-20)25(26,27)28)15-14-19-8-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3
InChIKeyWSRZULSVFKAURL-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-methylbenzenesulfonamide
CID 30173555
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]naphthalene-2-sulfonamide
CID 42696393
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1428959
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 655597
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 42698342) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is COc1ccc(CCN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is WSRZULSVFKAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4S/c1-18-4-11-22(12-5-18)34(30,31)29(17-20-6-9-21(10-7-20)25(26,27)28)15-14-19-8-13-23(32-2)24(16-19)33-3/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 493.55 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 42698342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).