N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide

C10H14N4O3S — CID 2478577

IUPACN,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C10H14N4O3S/c1-3-13(4-2)18(16,17)8-5-6-9-10(7-8)14(15)12-11-9/h5-7,15H,3-4H2,1-2H3
InChIKeyNCQKZZDOZJRYFM-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.70
Rot. Bonds4

About N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide

N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide (PubChem CID 2478577) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide
PubChem CID2478577
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC NameN,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C10H14N4O3S/c1-3-13(4-2)18(16,17)8-5-6-9-10(7-8)14(15)12-11-9/h5-7,15H,3-4H2,1-2H3
InChIKeyNCQKZZDOZJRYFM-UHFFFAOYSA-N
XLogP0.70
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.70
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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Related Compounds

1-(Phenylsulfonyl)-1H-benzotriazole
CID 750248
4-(Piperidine-1-sulfonyl)-2,1,3-benzothiadiazole
CID 558425
4-(Azepan-1-ylsulfonyl)-2,1,3-benzoxadiazole
CID 712284
6-(morpholine-4-sulfonyl)-1H-1,2,3-benzotriazol-1-ol
CID 2440007
1-Hydroxy-N,N-dimethyl-1H-benzotriazole-6-sulfonamide
CID 2440022
4-(4-Methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 757158
4-(1-Piperidinylsulfonyl)-2,1,3-benzoxadiazole
CID 757177
N,N-Dimethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 541928
N,N-Diethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 551831
N,N-diethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 712285
1-(4-Nitrophenylsulfo)benzotriazole
CID 578882
4-[(4-Ethylpiperazinyl)sulfonyl]benzo[c]1,2,5-thiadiazole
CID 1091549

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide (CID 2478577) is N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nnn(O)c2c1.
What is the InChIKey of N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide?
The InChIKey is NCQKZZDOZJRYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-3-13(4-2)18(16,17)8-5-6-9-10(7-8)14(15)12-11-9/h5-7,15H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide?
N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide has a molecular weight of 270.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-hydroxybenzotriazole-5-sulfonamide is sourced from PubChem (CID 2478577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).