4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid

C13H18BrNO5S — CID 81066148

IUPAC4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-3-20-11-5-4-10(14)7-12(11)21(18,19)15-8-9(2)6-13(16)17/h4-5,7,9,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyIGSZNOAFUZURBX-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.24
Rot. Bonds8

About 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid

4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 81066148) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID81066148
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-3-20-11-5-4-10(14)7-12(11)21(18,19)15-8-9(2)6-13(16)17/h4-5,7,9,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyIGSZNOAFUZURBX-UHFFFAOYSA-N
XLogP2.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
5-bromo-N-(4-hydroxy-2-methylbutyl)-2-methoxybenzenesulfonamide
CID 66107574
5-bromo-2-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429872
N-benzhydryl-5-bromo-2-ethoxybenzenesulfonamide
CID 2386375
3-[[(5-bromo-2-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81066818
N-(5-bromo-2-ethoxyphenyl)sulfonyl-2-(4-chlorophenyl)acetamide
CID 166189927
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-N-[1-(4-bromophenyl)-2-methylpropyl]benzamide
CID 166348114
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid (CID 81066148) is 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid is CCOc1ccc(Br)cc1S(=O)(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is IGSZNOAFUZURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-3-20-11-5-4-10(14)7-12(11)21(18,19)15-8-9(2)6-13(16)17/h4-5,7,9,15H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid?
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 380.26 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81066148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).