N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide

C16H15BrClNO4S — CID 55921133

IUPACN-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrClNO4S/c1-24(21,22)13-5-6-15(18)14(10-13)16(20)19-7-8-23-12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3,(H,19,20)
InChIKeyCXKRJURPQQAXGF-UHFFFAOYSA-N
MW432.72 g/mol
LogP3.31
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide

N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide (PubChem CID 55921133) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
PubChem CID55921133
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrClNO4S/c1-24(21,22)13-5-6-15(18)14(10-13)16(20)19-7-8-23-12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3,(H,19,20)
InChIKeyCXKRJURPQQAXGF-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
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]-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 60549183
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
2-chloro-5-[(3-methylphenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26676882
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
CID 55976141
2-chloro-N-[2-(3-fluorophenoxy)ethyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 55657410
2-chloro-5-(diethylsulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 42575730
2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78889136
2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
2-chloro-N-[2-(3-chlorophenyl)ethyl]-5-methylsulfonylbenzamide
CID 39730732
2-chloro-5-methylsulfonyl-N-(3-phenylsulfanylpropyl)benzamide
CID 32577044
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
N-[2-(3-bromophenoxy)ethyl]-2-methoxypyridine-3-carboxamide
CID 55919722

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide (CID 55921133) is N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCOc2cccc(Br)c2)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide?
The InChIKey is CXKRJURPQQAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c1-24(21,22)13-5-6-15(18)14(10-13)16(20)19-7-8-23-12-4-2-3-11(17)9-12/h2-6,9-10H,7-8H2,1H3,(H,19,20).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide?
N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide has a molecular weight of 432.72 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-2-chloro-5-methylsulfonylbenzamide is sourced from PubChem (CID 55921133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).