N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide

C37H34BrN3O4S — CID 4960734

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H34BrN3O4S/c38-34-26-31(28-10-4-1-5-11-28)16-21-35(34)45-27-36(42)39-32-17-19-33(20-18-32)46(43,44)41-24-22-40(23-25-41)37(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,26,37H,22-25,27H2,(H,39,42)
InChIKeyXXXHCIYEMNTILX-UHFFFAOYSA-N
MW696.67 g/mol
LogP7.23
Rot. Bonds10

About N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide

N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide (PubChem CID 4960734) has the molecular formula C37H34BrN3O4S and a molecular weight of 696.67 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
PubChem CID4960734
Molecular FormulaC37H34BrN3O4S
Molecular Weight696.67 g/mol
Exact Mass695.15
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C37H34BrN3O4S/c38-34-26-31(28-10-4-1-5-11-28)16-21-35(34)45-27-36(42)39-32-17-19-33(20-18-32)46(43,44)41-24-22-40(23-25-41)37(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,26,37H,22-25,27H2,(H,39,42)
InChIKeyXXXHCIYEMNTILX-UHFFFAOYSA-N
XLogP7.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.67
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-phenylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4960655
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 4946287
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-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 4960737
2-(2-bromo-4-phenylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 4960689
2-(2-bromo-4-phenylphenoxy)-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 4960656
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093294
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-5-bromo-2-ethoxybenzamide
CID 17352979
2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]-3-methylbutanamide
CID 17194079
N-[4-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235437

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide (CID 4960734) is N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide is O=C(COc1ccc(-c2ccccc2)cc1Br)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
The InChIKey is XXXHCIYEMNTILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O4S/c38-34-26-31(28-10-4-1-5-11-28)16-21-35(34)45-27-36(42)39-32-17-19-33(20-18-32)46(43,44)41-24-22-40(23-25-41)37(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,26,37H,22-25,27H2,(H,39,42).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide?
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-bromo-4-phenylphenoxy)acetamide has a molecular weight of 696.67 g/mol, XLogP of 7.23, 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-bromo-4-phenylphenoxy)acetamide is sourced from PubChem (CID 4960734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).