N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

C26H31N3O3S — CID 33054641

IUPACN-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN([C@@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O3S/c1-21-8-14-25(15-9-21)33(30,31)27-20-26(22-6-4-3-5-7-22)29-18-16-28(17-19-29)23-10-12-24(32-2)13-11-23/h3-15,26-27H,16-20H2,1-2H3/t26-/m0/s1
InChIKeyWYDUPMJEJGLJRZ-SANMLTNESA-N
MW465.62 g/mol
LogP3.85
Rot. Bonds8

About N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 33054641) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID33054641
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC NameN-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN([C@@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N3O3S/c1-21-8-14-25(15-9-21)33(30,31)27-20-26(22-6-4-3-5-7-22)29-18-16-28(17-19-29)23-10-12-24(32-2)13-11-23/h3-15,26-27H,16-20H2,1-2H3/t26-/m0/s1
InChIKeyWYDUPMJEJGLJRZ-SANMLTNESA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 92669835
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 20962708
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
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-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
4-methyl-N-[(2R)-2-phenyl-2-piperazin-1-ylethyl]benzenesulfonamide
CID 1103089
4-bromo-N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 27443408
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43971497
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 33054641) is N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is COc1ccc(N2CCN([C@@H](CNS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is WYDUPMJEJGLJRZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-21-8-14-25(15-9-21)33(30,31)27-20-26(22-6-4-3-5-7-22)29-18-16-28(17-19-29)23-10-12-24(32-2)13-11-23/h3-15,26-27H,16-20H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 465.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 33054641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).