2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid

C19H22BrNO4S — CID 86731598

IUPAC2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H22BrNO4S/c1-4-14-5-7-15(8-6-14)21(12-13(2)3)26(24,25)16-9-10-18(20)17(11-16)19(22)23/h5-11,13H,4,12H2,1-3H3,(H,22,23)
InChIKeyGOBOZEZAYFRJLM-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.56
Rot. Bonds7

About 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid

2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid (PubChem CID 86731598) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
PubChem CID86731598
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Name2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C19H22BrNO4S/c1-4-14-5-7-15(8-6-14)21(12-13(2)3)26(24,25)16-9-10-18(20)17(11-16)19(22)23/h5-11,13H,4,12H2,1-3H3,(H,22,23)
InChIKeyGOBOZEZAYFRJLM-UHFFFAOYSA-N
XLogP4.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
2-bromo-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271847
3-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-2H-indazole-5-sulfonamide
CID 121421626
[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-fluorophenyl] carbamate
CID 174868031
2-bromo-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43429131
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-[2-cyanopropyl(ethyl)sulfamoyl]benzoic acid
CID 60951344
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-[(2-methylidene-1,3-dioxolan-4-yl)methylamino]phenyl]prop-2-enoic acid
CID 152947319
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid (CID 86731598) is 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid?
The InChIKey is GOBOZEZAYFRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-4-14-5-7-15(8-6-14)21(12-13(2)3)26(24,25)16-9-10-18(20)17(11-16)19(22)23/h5-11,13H,4,12H2,1-3H3,(H,22,23).
What are the key properties of 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid?
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid has a molecular weight of 440.36 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 86731598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).