[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid

C7H9BN6O4S — CID 71519580

IUPAC[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid
SMILESO=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1
InChIInChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
InChIKeyHHNYNQPNDNBATH-UHFFFAOYSA-N
MW284.07 g/mol
LogP-2.45
Rot. Bonds5

About [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid

[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid (PubChem CID 71519580) has the molecular formula C7H9BN6O4S and a molecular weight of 284.07 g/mol. Its IUPAC name is [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid.

Molecular Properties

Compound Name[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid
PubChem CID71519580
Molecular FormulaC7H9BN6O4S
Molecular Weight284.07 g/mol
Exact Mass284.05
IUPAC Name[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid
SMILESO=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1
InChIInChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
InChIKeyHHNYNQPNDNBATH-UHFFFAOYSA-N
XLogP-2.45
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid?
The IUPAC name of [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid (CID 71519580) is [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid.
What is the SMILES notation for [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid?
The canonical SMILES for [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid is O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1.
What is the InChIKey of [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid?
The InChIKey is HHNYNQPNDNBATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14).
What are the key properties of [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid?
[[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid has a molecular weight of 284.07 g/mol, XLogP of -2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2H-tetrazol-5-yl)-3-pyridinyl]sulfonylamino]methylboronic acid is sourced from PubChem (CID 71519580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).