2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid

C12H14N4O4S — CID 170486237

IUPAC2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H14N4O4S/c13-16-14-8-2-1-3-10-4-6-11(7-5-10)21(19,20)15-9-12(17)18/h1,3-7,15H,2,8-9H2,(H,17,18)
InChIKeyZBHQKDOKFMUETI-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.76
Rot. Bonds8

About 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid

2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid (PubChem CID 170486237) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid
PubChem CID170486237
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid
SMILES[N-]=[N+]=NCCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H14N4O4S/c13-16-14-8-2-1-3-10-4-6-11(7-5-10)21(19,20)15-9-12(17)18/h1,3-7,15H,2,8-9H2,(H,17,18)
InChIKeyZBHQKDOKFMUETI-UHFFFAOYSA-N
XLogP1.76
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-hydroxyprop-1-enyl)phenyl]sulfonylamino]acetic acid
CID 169454184
2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid
CID 169466428
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
tert-butyl 4-(4-azidobut-1-enyl)benzoate
CID 170486181
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
methyl 5-(4-azidobut-1-enyl)-2-fluorobenzoate
CID 170485787
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid (CID 170486237) is 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid is [N-]=[N+]=NCCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is ZBHQKDOKFMUETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-16-14-8-2-1-3-10-4-6-11(7-5-10)21(19,20)15-9-12(17)18/h1,3-7,15H,2,8-9H2,(H,17,18).
What are the key properties of 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 310.34 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 170486237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).