N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide

C25H28FN3O5S — CID 70895265

IUPACN-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C25H28FN3O5S/c1-28-12-14-29(15-13-28)23(18-2-11-24(30)25(31)16-18)17-27-35(32,33)22-9-7-21(8-10-22)34-20-5-3-19(26)4-6-20/h2-11,16,23,27,30-31H,12-15,17H2,1H3
InChIKeyNBJQICLFGAMUAN-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.30
Rot. Bonds8

About N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide

N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide (PubChem CID 70895265) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
PubChem CID70895265
Molecular FormulaC25H28FN3O5S
Molecular Weight501.58 g/mol
Exact Mass501.17
IUPAC NameN-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
SMILESCN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C25H28FN3O5S/c1-28-12-14-29(15-13-28)23(18-2-11-24(30)25(31)16-18)17-27-35(32,33)22-9-7-21(8-10-22)34-20-5-3-19(26)4-6-20/h2-11,16,23,27,30-31H,12-15,17H2,1H3
InChIKeyNBJQICLFGAMUAN-UHFFFAOYSA-N
XLogP3.30
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631191
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30620348
N-[2-(4-cyanophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-phenoxybenzenesulfonamide
CID 45275453
4-fluoro-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 30328363
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
N-[2-(4-ethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 112503479
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide (CID 70895265) is N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide is CN1CCN(C(CNS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
The InChIKey is NBJQICLFGAMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-28-12-14-29(15-13-28)23(18-2-11-24(30)25(31)16-18)17-27-35(32,33)22-9-7-21(8-10-22)34-20-5-3-19(26)4-6-20/h2-11,16,23,27,30-31H,12-15,17H2,1H3.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide?
N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide has a molecular weight of 501.58 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 70895265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).