2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid

C21H16BrClN2O6S — CID 87471293

IUPAC2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C21H16BrClN2O6S/c22-15-8-11-19(18(23)12-15)31-25(16-4-2-1-3-5-16)32(29,30)17-9-6-14(7-10-17)21(28)24-13-20(26)27/h1-12H,13H2,(H,24,28)(H,26,27)
InChIKeyLOCPFYVDBDMMQY-UHFFFAOYSA-N
MW539.79 g/mol
LogP4.11
Rot. Bonds8

About 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid

2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid (PubChem CID 87471293) has the molecular formula C21H16BrClN2O6S and a molecular weight of 539.79 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
PubChem CID87471293
Molecular FormulaC21H16BrClN2O6S
Molecular Weight539.79 g/mol
Exact Mass537.96
IUPAC Name2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C21H16BrClN2O6S/c22-15-8-11-19(18(23)12-15)31-25(16-4-2-1-3-5-16)32(29,30)17-9-6-14(7-10-17)21(28)24-13-20(26)27/h1-12H,13H2,(H,24,28)(H,26,27)
InChIKeyLOCPFYVDBDMMQY-UHFFFAOYSA-N
XLogP4.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
CID 87472007
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
N-[2-[ethyl(methylamino)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide;hydrochloride
CID 87471937
tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
N-[2-[ethyl(pyrrolidin-1-yl)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87473295
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
CID 87485640
N-[2-(1H-indol-5-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87471771
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87472130

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid (CID 87471293) is 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid?
The InChIKey is LOCPFYVDBDMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O6S/c22-15-8-11-19(18(23)12-15)31-25(16-4-2-1-3-5-16)32(29,30)17-9-6-14(7-10-17)21(28)24-13-20(26)27/h1-12H,13H2,(H,24,28)(H,26,27).
What are the key properties of 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid?
2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid has a molecular weight of 539.79 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 87471293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).