3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid

C15H18BrNO6S — CID 22645004

IUPAC3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(COCCBr)C(=O)O)cc1
InChIInChI=1S/C15H18BrNO6S/c1-2-3-9-23-12-4-6-13(7-5-12)24(20,21)17-14(15(18)19)11-22-10-8-16/h4-7,14,17H,8-11H2,1H3,(H,18,19)
InChIKeyWZAJSUOJOKNISG-UHFFFAOYSA-N
MW420.28 g/mol
LogP1.23
Rot. Bonds10

About 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid

3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 22645004) has the molecular formula C15H18BrNO6S and a molecular weight of 420.28 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
PubChem CID22645004
Molecular FormulaC15H18BrNO6S
Molecular Weight420.28 g/mol
Exact Mass419.00
IUPAC Name3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(COCCBr)C(=O)O)cc1
InChIInChI=1S/C15H18BrNO6S/c1-2-3-9-23-12-4-6-13(7-5-12)24(20,21)17-14(15(18)19)11-22-10-8-16/h4-7,14,17H,8-11H2,1H3,(H,18,19)
InChIKeyWZAJSUOJOKNISG-UHFFFAOYSA-N
XLogP1.23
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 68815122
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
cis-(1S,2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 70215750
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid
CID 91382782
3-amino-2-[(4-butoxyphenyl)sulfonylamino]propanoic acid
CID 54072667
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid (CID 22645004) is 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(COCCBr)C(=O)O)cc1.
What is the InChIKey of 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is WZAJSUOJOKNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO6S/c1-2-3-9-23-12-4-6-13(7-5-12)24(20,21)17-14(15(18)19)11-22-10-8-16/h4-7,14,17H,8-11H2,1H3,(H,18,19).
What are the key properties of 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid?
3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 420.28 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).