N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide

C13H10F2N4O4S — CID 2123020

IUPACN-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1OC(F)F)c1ccc2nnn(O)c2c1
InChIInChI=1S/C13H10F2N4O4S/c14-13(15)23-12-4-2-1-3-10(12)17-24(21,22)8-5-6-9-11(7-8)19(20)18-16-9/h1-7,13,17,20H
InChIKeyWNRJSGYYMMEUSS-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.07
Rot. Bonds5

About N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide

N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide (PubChem CID 2123020) has the molecular formula C13H10F2N4O4S and a molecular weight of 356.31 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide
PubChem CID2123020
Molecular FormulaC13H10F2N4O4S
Molecular Weight356.31 g/mol
Exact Mass356.04
IUPAC NameN-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccccc1OC(F)F)c1ccc2nnn(O)c2c1
InChIInChI=1S/C13H10F2N4O4S/c14-13(15)23-12-4-2-1-3-10(12)17-24(21,22)8-5-6-9-11(7-8)19(20)18-16-9/h1-7,13,17,20H
InChIKeyWNRJSGYYMMEUSS-UHFFFAOYSA-N
XLogP2.07
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
N-[2-(difluoromethoxy)phenyl]benzenesulfonamide
CID 8504766
4-bromo-N-[2-(difluoromethoxy)phenyl]-3-methylbenzenesulfonamide
CID 8504785
N-[2-(difluoromethoxy)phenyl]-2-[6-(dimethylsulfamoyl)benzotriazol-1-yl]oxypropanamide
CID 24511911
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 5212031
N-[2-(difluoromethoxy)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 3904128
N-[2-(difluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 56654456
N-[2-(difluoromethoxy)phenyl]-3-piperazin-1-ylbenzenesulfonamide
CID 56654455
N-[2-(difluoromethoxy)phenyl]-2-fluoro-5-methylbenzenesulfonamide
CID 60532633
N-[2-(difluoromethoxy)phenyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 2353818
4-fluoro-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53277912
2-methyl-N-(2-propan-2-yloxyphenyl)-1,3-benzoxazole-6-sulfonamide
CID 110759877

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide (CID 2123020) is N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide is O=S(=O)(Nc1ccccc1OC(F)F)c1ccc2nnn(O)c2c1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide?
The InChIKey is WNRJSGYYMMEUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4O4S/c14-13(15)23-12-4-2-1-3-10(12)17-24(21,22)8-5-6-9-11(7-8)19(20)18-16-9/h1-7,13,17,20H.
What are the key properties of N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide?
N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide has a molecular weight of 356.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-3-hydroxybenzotriazole-5-sulfonamide is sourced from PubChem (CID 2123020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).