5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid

C13H18BrNO5S — CID 62032156

IUPAC5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCCCC(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-2-20-11-7-6-10(14)9-12(11)21(18,19)15-8-4-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyBPCRUGJUAHPYRX-UHFFFAOYSA-N
MW380.26 g/mol
LogP2.38
Rot. Bonds9

About 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid

5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid (PubChem CID 62032156) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
PubChem CID62032156
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCCCC(=O)O
InChIInChI=1S/C13H18BrNO5S/c1-2-20-11-7-6-10(14)9-12(11)21(18,19)15-8-4-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyBPCRUGJUAHPYRX-UHFFFAOYSA-N
XLogP2.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 81066148
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ium-1-ylethyl)benzenesulfonamide
CID 9209536
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204
5-bromo-2-ethoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 4830347
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 61060914
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
4-[(5-bromo-2-ethoxyphenyl)carbamoylamino]butanoic acid
CID 122079209
5-amino-N-butyl-2-ethoxybenzenesulfonamide
CID 43662916

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid (CID 62032156) is 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid is CCOc1ccc(Br)cc1S(=O)(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid?
The InChIKey is BPCRUGJUAHPYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-2-20-11-7-6-10(14)9-12(11)21(18,19)15-8-4-3-5-13(16)17/h6-7,9,15H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid?
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid has a molecular weight of 380.26 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 62032156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).