3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid

C12H16BrNO6S — CID 81479670

IUPAC3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCCOCCO
InChIInChI=1S/C12H16BrNO6S/c1-8-10(13)6-9(12(16)17)7-11(8)21(18,19)14-2-4-20-5-3-15/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyJVDDMBYVJUSZOR-UHFFFAOYSA-N
MW382.23 g/mol
LogP0.74
Rot. Bonds8

About 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid

3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid (PubChem CID 81479670) has the molecular formula C12H16BrNO6S and a molecular weight of 382.23 g/mol. Its IUPAC name is 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
PubChem CID81479670
Molecular FormulaC12H16BrNO6S
Molecular Weight382.23 g/mol
Exact Mass380.99
IUPAC Name3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCCOCCO
InChIInChI=1S/C12H16BrNO6S/c1-8-10(13)6-9(12(16)17)7-11(8)21(18,19)14-2-4-20-5-3-15/h6-7,14-15H,2-5H2,1H3,(H,16,17)
InChIKeyJVDDMBYVJUSZOR-UHFFFAOYSA-N
XLogP0.74
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 50.74
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

3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid (CID 81479670) is 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCCOCCO.
What is the InChIKey of 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is JVDDMBYVJUSZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO6S/c1-8-10(13)6-9(12(16)17)7-11(8)21(18,19)14-2-4-20-5-3-15/h6-7,14-15H,2-5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 382.23 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81479670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).