N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide

C20H24BrClN2O4S — CID 28556470

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide
SMILESCCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C20H24BrClN2O4S/c1-3-4-10-23-29(26,27)17-8-9-19(18(22)12-17)28-13-20(25)24-14(2)15-6-5-7-16(21)11-15/h5-9,11-12,14,23H,3-4,10,13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyJEHHKMKGYXICLD-AWEZNQCLSA-N
MW503.85 g/mol
LogP4.44
Rot. Bonds10

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide (PubChem CID 28556470) has the molecular formula C20H24BrClN2O4S and a molecular weight of 503.85 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide
PubChem CID28556470
Molecular FormulaC20H24BrClN2O4S
Molecular Weight503.85 g/mol
Exact Mass502.03
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide
SMILESCCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C20H24BrClN2O4S/c1-3-4-10-23-29(26,27)17-8-9-19(18(22)12-17)28-13-20(25)24-14(2)15-6-5-7-16(21)11-15/h5-9,11-12,14,23H,3-4,10,13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyJEHHKMKGYXICLD-AWEZNQCLSA-N
XLogP4.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(butylsulfamoyl)-2-chlorophenoxy]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28556446
2-[4-(butylsulfamoyl)-2-chlorophenoxy]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30402290
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 28555994
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[2-chloro-4-(2-methoxyethylsulfamoyl)phenoxy]acetamide
CID 28556276
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 28555896
N-(4-bromo-2,6-dimethylphenyl)-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide
CID 100800177
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 126274272
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 124550737
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 124550738
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 28555179
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 94861649
N-[(1R)-1-(3-bromophenyl)ethyl]-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28554860

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide (CID 28556470) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide is CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide?
The InChIKey is JEHHKMKGYXICLD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24BrClN2O4S/c1-3-4-10-23-29(26,27)17-8-9-19(18(22)12-17)28-13-20(25)24-14(2)15-6-5-7-16(21)11-15/h5-9,11-12,14,23H,3-4,10,13H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide has a molecular weight of 503.85 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide is sourced from PubChem (CID 28556470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).