N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C28H32F3N3O4S — CID 45199440

IUPACN-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N3O4S/c1-21-6-3-4-9-25(21)34-15-13-33(14-16-34)20-22-10-11-26(37-2)27(18-22)38-17-12-32-39(35,36)24-8-5-7-23(19-24)28(29,30)31/h3-11,18-19,32H,12-17,20H2,1-2H3
InChIKeyYCYGQICLWLRFBB-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.70
Rot. Bonds10

About N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 45199440) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID45199440
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC NameN-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H32F3N3O4S/c1-21-6-3-4-9-25(21)34-15-13-33(14-16-34)20-22-10-11-26(37-2)27(18-22)38-17-12-32-39(35,36)24-8-5-7-23(19-24)28(29,30)31/h3-11,18-19,32H,12-17,20H2,1-2H3
InChIKeyYCYGQICLWLRFBB-UHFFFAOYSA-N
XLogP4.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30867149
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55407572
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628
3-fluoro-4-methoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30867180
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethoxybenzenesulfonamide
CID 42388939
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 46043451
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088866
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 45199440) is N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YCYGQICLWLRFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-21-6-3-4-9-25(21)34-15-13-33(14-16-34)20-22-10-11-26(37-2)27(18-22)38-17-12-32-39(35,36)24-8-5-7-23(19-24)28(29,30)31/h3-11,18-19,32H,12-17,20H2,1-2H3.
What are the key properties of N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 563.64 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methoxy-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenoxy]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 45199440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).