N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide

C16H17BrN2O4S — CID 55976141

IUPACN-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)NCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O4S/c1-18-24(21,22)15-7-5-12(6-8-15)16(20)19-9-10-23-14-4-2-3-13(17)11-14/h2-8,11,18H,9-10H2,1H3,(H,19,20)
InChIKeyOBDGYTDCURVHEJ-UHFFFAOYSA-N
MW413.29 g/mol
LogP2.17
Rot. Bonds7

About N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide

N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide (PubChem CID 55976141) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
PubChem CID55976141
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)NCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O4S/c1-18-24(21,22)15-7-5-12(6-8-15)16(20)19-9-10-23-14-4-2-3-13(17)11-14/h2-8,11,18H,9-10H2,1H3,(H,19,20)
InChIKeyOBDGYTDCURVHEJ-UHFFFAOYSA-N
XLogP2.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.17
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

N-[2-(3-bromophenoxy)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55975758
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
N-[2-(3-bromophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099639
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 55921133
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
4-(methoxysulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 55706676
N-[2-(3-methylphenoxy)ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 27859389
N-(3-bromophenyl)-4-(methylsulfamoyl)benzamide
CID 17459459
N-[2-(3-bromophenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113099676
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 60549183
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 37148868
4-(dimethylsulfamoyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865966

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide (CID 55976141) is N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1ccc(C(=O)NCCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide?
The InChIKey is OBDGYTDCURVHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-18-24(21,22)15-7-5-12(6-8-15)16(20)19-9-10-23-14-4-2-3-13(17)11-14/h2-8,11,18H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide?
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide has a molecular weight of 413.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide is sourced from PubChem (CID 55976141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).