2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide

C17H20BrN3O4S — CID 17053803

IUPAC2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H20BrN3O4S/c18-14-3-6-16(25-11-17(19)22)13(9-14)10-21-8-7-12-1-4-15(5-2-12)26(20,23)24/h1-6,9,21H,7-8,10-11H2,(H2,19,22)(H2,20,23,24)
InChIKeyHUURNJDPJKOXIO-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.29
Rot. Bonds9

About 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide

2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide (PubChem CID 17053803) has the molecular formula C17H20BrN3O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
PubChem CID17053803
Molecular FormulaC17H20BrN3O4S
Molecular Weight442.34 g/mol
Exact Mass441.04
IUPAC Name2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H20BrN3O4S/c18-14-3-6-16(25-11-17(19)22)13(9-14)10-21-8-7-12-1-4-15(5-2-12)26(20,23)24/h1-6,9,21H,7-8,10-11H2,(H2,19,22)(H2,20,23,24)
InChIKeyHUURNJDPJKOXIO-UHFFFAOYSA-N
XLogP1.29
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
CID 53347420
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
2-[4-bromo-2-[(hexylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053783
2-[4-bromo-2-[[2-(diethylamino)ethylamino]methyl]phenoxy]acetamide
CID 17053825
4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294144
2-[4-bromo-2-[(4-methylpentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 90484137
2-[4-bromo-2-[(3-ethoxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053775
2-[2-chloro-6-ethoxy-4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 4718653
2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17054047
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide (CID 17053803) is 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide is NC(=O)COc1ccc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide?
The InChIKey is HUURNJDPJKOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4S/c18-14-3-6-16(25-11-17(19)22)13(9-14)10-21-8-7-12-1-4-15(5-2-12)26(20,23)24/h1-6,9,21H,7-8,10-11H2,(H2,19,22)(H2,20,23,24).
What are the key properties of 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide?
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide has a molecular weight of 442.34 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 17053803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).