3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide

C8H10N4O3S — CID 2440022

IUPAC3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C8H10N4O3S/c1-11(2)16(14,15)6-3-4-7-8(5-6)12(13)10-9-7/h3-5,13H,1-2H3
InChIKeyMMTNAHRIPAKUCD-UHFFFAOYSA-N
MW242.26 g/mol
LogP-0.08
Rot. Bonds2

About 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide

3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide (PubChem CID 2440022) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide.

Molecular Properties

Compound Name3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide
PubChem CID2440022
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C8H10N4O3S/c1-11(2)16(14,15)6-3-4-7-8(5-6)12(13)10-9-7/h3-5,13H,1-2H3
InChIKeyMMTNAHRIPAKUCD-UHFFFAOYSA-N
XLogP-0.08
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide?
The IUPAC name of 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide (CID 2440022) is 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide.
What is the SMILES notation for 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide?
The canonical SMILES for 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide is CN(C)S(=O)(=O)c1ccc2nnn(O)c2c1.
What is the InChIKey of 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide?
The InChIKey is MMTNAHRIPAKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S/c1-11(2)16(14,15)6-3-4-7-8(5-6)12(13)10-9-7/h3-5,13H,1-2H3.
What are the key properties of 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide?
3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide has a molecular weight of 242.26 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,N-dimethylbenzotriazole-5-sulfonamide is sourced from PubChem (CID 2440022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).