2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid

C14H22N4O5S — CID 154345830

IUPAC2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid
SMILESCCCCS(=O)(=O)Nc1ccc(OC)c(/N=N/N(C)CC(=O)O)c1
InChIInChI=1S/C14H22N4O5S/c1-4-5-8-24(21,22)16-11-6-7-13(23-3)12(9-11)15-17-18(2)10-14(19)20/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,19,20)/b17-15+
InChIKeyVYYNPPYZZFOSST-BMRADRMJSA-N
MW358.42 g/mol
LogP2.25
Rot. Bonds10

About 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid

2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid (PubChem CID 154345830) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid
PubChem CID154345830
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid
SMILESCCCCS(=O)(=O)Nc1ccc(OC)c(/N=N/N(C)CC(=O)O)c1
InChIInChI=1S/C14H22N4O5S/c1-4-5-8-24(21,22)16-11-6-7-13(23-3)12(9-11)15-17-18(2)10-14(19)20/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,19,20)/b17-15+
InChIKeyVYYNPPYZZFOSST-BMRADRMJSA-N
XLogP2.25
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid?
The IUPAC name of 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid (CID 154345830) is 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid is CCCCS(=O)(=O)Nc1ccc(OC)c(/N=N/N(C)CC(=O)O)c1.
What is the InChIKey of 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid?
The InChIKey is VYYNPPYZZFOSST-BMRADRMJSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-4-5-8-24(21,22)16-11-6-7-13(23-3)12(9-11)15-17-18(2)10-14(19)20/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,19,20)/b17-15+.
What are the key properties of 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid?
2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid has a molecular weight of 358.42 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(butylsulfonylamino)-2-methoxyphenyl]diazenyl]-methylamino]acetic acid is sourced from PubChem (CID 154345830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).