N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide

C34H37N3O4S — CID 4946287

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O4S/c1-26(2)31-15-9-10-16-32(31)41-25-33(38)35-29-17-19-30(20-18-29)42(39,40)37-23-21-36(22-24-37)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,26,34H,21-25H2,1-2H3,(H,35,38)
InChIKeyATJOONXLLWTWRI-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.92
Rot. Bonds10

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 4946287) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
PubChem CID4946287
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H37N3O4S/c1-26(2)31-15-9-10-16-32(31)41-25-33(38)35-29-17-19-30(20-18-29)42(39,40)37-23-21-36(22-24-37)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,26,34H,21-25H2,1-2H3,(H,35,38)
InChIKeyATJOONXLLWTWRI-UHFFFAOYSA-N
XLogP5.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-bromo-4-phenylphenoxy)acetamide
CID 4960734
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1015338
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-(3-piperidin-1-ylsulfonylphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 7926190
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-ethoxyethoxy)benzamide
CID 17122780
N-[4-(methylsulfamoyl)phenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 9219528
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide (CID 4946287) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide is CC(C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide?
The InChIKey is ATJOONXLLWTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-26(2)31-15-9-10-16-32(31)41-25-33(38)35-29-17-19-30(20-18-29)42(39,40)37-23-21-36(22-24-37)34(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-20,26,34H,21-25H2,1-2H3,(H,35,38).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 583.75 g/mol, XLogP of 5.92, 10 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-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 4946287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).