N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide

C20H26FN3O3S — CID 16812940

IUPACN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)20(16-3-5-17(21)6-4-16)15-22-28(25,26)19-9-7-18(27-2)8-10-19/h3-10,20,22H,11-15H2,1-2H3
InChIKeyJCJDOPVLSHJNSV-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.10
Rot. Bonds7

About N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide

N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 16812940) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID16812940
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC NameN-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)20(16-3-5-17(21)6-4-16)15-22-28(25,26)19-9-7-18(27-2)8-10-19/h3-10,20,22H,11-15H2,1-2H3
InChIKeyJCJDOPVLSHJNSV-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
N-hydroxy-2-[[4-methoxybenzenesulfonyl](benzyl)amino]acetamide
CID 10594000
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10594938
N-hydroxy-2-[[4-methoxybenzenesulfonyl](benzyl)amino]propionamide
CID 15296597
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfinyl)-phenyl]-ethyl}-piperazine
CID 10180872
(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10761962
4-Cyclohexyl-1-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-2-methyl-piperazine
CID 15463387
(2R)-4-cyclohexyl-1-[(1R)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
CID 15463388
(2S)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10642533
4-methoxy-N-((1R,2R)-2-(1-(naphthalen-1-yl)ethylamino)cyclohexyl)benzenesulfonamide hydrochloride
CID 44415153
4-[2-[(4-Methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 4718971
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-piperazine
CID 44312451

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide (CID 16812940) is N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is JCJDOPVLSHJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-23-11-13-24(14-12-23)20(16-3-5-17(21)6-4-16)15-22-28(25,26)19-9-7-18(27-2)8-10-19/h3-10,20,22H,11-15H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide?
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16812940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).