4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide

C27H33N3O3S — CID 67086831

IUPAC4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide
SMILESCC(C)c1ccc(N2CCN(Cc3ccccc3)CC2COc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H33N3O3S/c1-21(2)23-8-10-24(11-9-23)30-17-16-29(18-22-6-4-3-5-7-22)19-25(30)20-33-26-12-14-27(15-13-26)34(28,31)32/h3-15,21,25H,16-20H2,1-2H3,(H2,28,31,32)
InChIKeyJACXGRCDNKBTIF-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.23
Rot. Bonds8

About 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide

4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide (PubChem CID 67086831) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide
PubChem CID67086831
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide
SMILESCC(C)c1ccc(N2CCN(Cc3ccccc3)CC2COc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C27H33N3O3S/c1-21(2)23-8-10-24(11-9-23)30-17-16-29(18-22-6-4-3-5-7-22)19-25(30)20-33-26-12-14-27(15-13-26)34(28,31)32/h3-15,21,25H,16-20H2,1-2H3,(H2,28,31,32)
InChIKeyJACXGRCDNKBTIF-UHFFFAOYSA-N
XLogP4.23
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide?
The IUPAC name of 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide (CID 67086831) is 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide is CC(C)c1ccc(N2CCN(Cc3ccccc3)CC2COc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide?
The InChIKey is JACXGRCDNKBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-21(2)23-8-10-24(11-9-23)30-17-16-29(18-22-6-4-3-5-7-22)19-25(30)20-33-26-12-14-27(15-13-26)34(28,31)32/h3-15,21,25H,16-20H2,1-2H3,(H2,28,31,32).
What are the key properties of 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide?
4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide has a molecular weight of 479.65 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-1-(4-propan-2-ylphenyl)piperazin-2-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 67086831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).