4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide

C21H26F3N3O6S2 — CID 46088866

IUPAC4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H26F3N3O6S2/c1-32-14-9-25-34(28,29)16-7-8-19(33-2)18(15-16)26-10-12-27(13-11-26)35(30,31)20-6-4-3-5-17(20)21(22,23)24/h3-8,15,25H,9-14H2,1-2H3
InChIKeySAMKVTJOKQAFNT-UHFFFAOYSA-N
MW537.58 g/mol
LogP2.15
Rot. Bonds9

About 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide

4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide (PubChem CID 46088866) has the molecular formula C21H26F3N3O6S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
PubChem CID46088866
Molecular FormulaC21H26F3N3O6S2
Molecular Weight537.58 g/mol
Exact Mass537.12
IUPAC Name4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C21H26F3N3O6S2/c1-32-14-9-25-34(28,29)16-7-8-19(33-2)18(15-16)26-10-12-27(13-11-26)35(30,31)20-6-4-3-5-17(20)21(22,23)24/h3-8,15,25H,9-14H2,1-2H3
InChIKeySAMKVTJOKQAFNT-UHFFFAOYSA-N
XLogP2.15
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 46088867
4-methoxy-N-(2-methoxyethyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzenesulfonamide
CID 46088510
3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769958
4-methoxy-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92769745
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088874
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46088955
4-methoxy-N-(3-methoxypropyl)-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30393955
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
3-(4-butylsulfonylpiperazin-1-yl)-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088808

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide (CID 46088866) is 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(OC)c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is SAMKVTJOKQAFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O6S2/c1-32-14-9-25-34(28,29)16-7-8-19(33-2)18(15-16)26-10-12-27(13-11-26)35(30,31)20-6-4-3-5-17(20)21(22,23)24/h3-8,15,25H,9-14H2,1-2H3.
What are the key properties of 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 537.58 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2-methoxyethyl)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 46088866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).