N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide

C26H26Cl2F3N3O3S — CID 171593328

IUPACN-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc2ONS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H26Cl2F3N3O3S/c1-33-11-13-34(14-12-33)17-22(18-7-9-23(27)24(28)15-18)21-16-19(26(29,30)31)8-10-25(21)37-32-38(35,36)20-5-3-2-4-6-20/h2-10,15-16,22,32H,11-14,17H2,1H3
InChIKeyBZQZGHABDBFXQO-UHFFFAOYSA-N
MW588.48 g/mol
LogP5.66
Rot. Bonds8

About N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide

N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide (PubChem CID 171593328) has the molecular formula C26H26Cl2F3N3O3S and a molecular weight of 588.48 g/mol. Its IUPAC name is N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide
PubChem CID171593328
Molecular FormulaC26H26Cl2F3N3O3S
Molecular Weight588.48 g/mol
Exact Mass587.10
IUPAC NameN-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide
SMILESCN1CCN(CC(c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc2ONS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H26Cl2F3N3O3S/c1-33-11-13-34(14-12-33)17-22(18-7-9-23(27)24(28)15-18)21-16-19(26(29,30)31)8-10-25(21)37-32-38(35,36)20-5-3-2-4-6-20/h2-10,15-16,22,32H,11-14,17H2,1H3
InChIKeyBZQZGHABDBFXQO-UHFFFAOYSA-N
XLogP5.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]phenoxy]benzenesulfonamide
CID 164861852
N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862395
1-[2-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-cyclohexylethyl]-4-methylpiperazine
CID 151145781
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 171593445
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 8844992
2-chloro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 2412388
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[1-(3,4-dichlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
CID 44536888
N-[(2R)-2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275234

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The IUPAC name of N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide (CID 171593328) is N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide.
What is the SMILES notation for N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The canonical SMILES for N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide is CN1CCN(CC(c2ccc(Cl)c(Cl)c2)c2cc(C(F)(F)F)ccc2ONS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
The InChIKey is BZQZGHABDBFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3S/c1-33-11-13-34(14-12-33)17-22(18-7-9-23(27)24(28)15-18)21-16-19(26(29,30)31)8-10-25(21)37-32-38(35,36)20-5-3-2-4-6-20/h2-10,15-16,22,32H,11-14,17H2,1H3.
What are the key properties of N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide?
N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide has a molecular weight of 588.48 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)phenoxy]benzenesulfonamide is sourced from PubChem (CID 171593328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).