(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid

C20H20N4O5S — CID 87384675

IUPAC(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid
SMILESNc1ccccc1N(c1ccc(CN(C=O)OCc2cccnc2)cc1)S(=O)(=O)O
InChIInChI=1S/C20H20N4O5S/c21-19-5-1-2-6-20(19)24(30(26,27)28)18-9-7-16(8-10-18)13-23(15-25)29-14-17-4-3-11-22-12-17/h1-12,15H,13-14,21H2,(H,26,27,28)
InChIKeyUAJGYEHLQZFMRT-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.69
Rot. Bonds9

About (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid

(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid (PubChem CID 87384675) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid
PubChem CID87384675
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid
SMILESNc1ccccc1N(c1ccc(CN(C=O)OCc2cccnc2)cc1)S(=O)(=O)O
InChIInChI=1S/C20H20N4O5S/c21-19-5-1-2-6-20(19)24(30(26,27)28)18-9-7-16(8-10-18)13-23(15-25)29-14-17-4-3-11-22-12-17/h1-12,15H,13-14,21H2,(H,26,27,28)
InChIKeyUAJGYEHLQZFMRT-UHFFFAOYSA-N
XLogP2.69
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid?
The IUPAC name of (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid (CID 87384675) is (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid is Nc1ccccc1N(c1ccc(CN(C=O)OCc2cccnc2)cc1)S(=O)(=O)O.
What is the InChIKey of (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid?
The InChIKey is UAJGYEHLQZFMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c21-19-5-1-2-6-20(19)24(30(26,27)28)18-9-7-16(8-10-18)13-23(15-25)29-14-17-4-3-11-22-12-17/h1-12,15H,13-14,21H2,(H,26,27,28).
What are the key properties of (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid?
(2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid has a molecular weight of 428.47 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 87384675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).