[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid

C8H10BN5O4S — CID 71549452

IUPAC[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid
SMILESO=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
InChIKeySHNAIZGISNDQJQ-UHFFFAOYSA-N
MW283.08 g/mol
LogP-1.84
Rot. Bonds5

About [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid

[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid (PubChem CID 71549452) has the molecular formula C8H10BN5O4S and a molecular weight of 283.08 g/mol. Its IUPAC name is [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid.

Molecular Properties

Compound Name[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid
PubChem CID71549452
Molecular FormulaC8H10BN5O4S
Molecular Weight283.08 g/mol
Exact Mass283.05
IUPAC Name[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid
SMILESO=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
InChIKeySHNAIZGISNDQJQ-UHFFFAOYSA-N
XLogP-1.84
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid?
The IUPAC name of [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid (CID 71549452) is [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid.
What is the SMILES notation for [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid?
The canonical SMILES for [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid is O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid?
The InChIKey is SHNAIZGISNDQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14).
What are the key properties of [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid?
[[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid has a molecular weight of 283.08 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2H-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid is sourced from PubChem (CID 71549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).