N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide

C36H41N3O4S — CID 17093294

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C36H41N3O4S/c1-4-36(2,3)30-15-19-32(20-16-30)43-27-34(40)37-31-17-21-33(22-18-31)44(41,42)39-25-23-38(24-26-39)35(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-22,35H,4,23-27H2,1-3H3,(H,37,40)
InChIKeyHHRFNXIJXULYMX-UHFFFAOYSA-N
MW611.81 g/mol
LogP6.49
Rot. Bonds11

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide (PubChem CID 17093294) has the molecular formula C36H41N3O4S and a molecular weight of 611.81 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
PubChem CID17093294
Molecular FormulaC36H41N3O4S
Molecular Weight611.81 g/mol
Exact Mass611.28
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C36H41N3O4S/c1-4-36(2,3)30-15-19-32(20-16-30)43-27-34(40)37-31-17-21-33(22-18-31)44(41,42)39-25-23-38(24-26-39)35(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-22,35H,4,23-27H2,1-3H3,(H,37,40)
InChIKeyHHRFNXIJXULYMX-UHFFFAOYSA-N
XLogP6.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.81
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093225
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-naphthalen-2-yloxyacetamide
CID 4946367
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(3-methylphenoxy)acetamide
CID 4946376
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 4946287
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-4-(2-methoxyethoxy)benzamide
CID 17353555
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
1-benzhydryl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2920869
N-[4-(tert-butylsulfamoyl)phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093244
N-(4-anilinophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093194
2-[4-(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 17093306
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960734
1-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-4-(1-phenylethyl)piperazine
CID 6737016

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide (CID 17093294) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
The InChIKey is HHRFNXIJXULYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O4S/c1-4-36(2,3)30-15-19-32(20-16-30)43-27-34(40)37-31-17-21-33(22-18-31)44(41,42)39-25-23-38(24-26-39)35(28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-22,35H,4,23-27H2,1-3H3,(H,37,40).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide has a molecular weight of 611.81 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 17093294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).