N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

C10H12F2N2O6S — CID 107481597

IUPACN-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)ccc1O
InChIInChI=1S/C10H12F2N2O6S/c11-10(12)6-13(3-4-15)21(19,20)7-1-2-9(16)8(5-7)14(17)18/h1-2,5,10,15-16H,3-4,6H2
InChIKeyUECAIJUZNBFCEH-UHFFFAOYSA-N
MW326.28 g/mol
LogP0.55
Rot. Bonds7

About N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 107481597) has the molecular formula C10H12F2N2O6S and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
PubChem CID107481597
Molecular FormulaC10H12F2N2O6S
Molecular Weight326.28 g/mol
Exact Mass326.04
IUPAC NameN-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)ccc1O
InChIInChI=1S/C10H12F2N2O6S/c11-10(12)6-13(3-4-15)21(19,20)7-1-2-9(16)8(5-7)14(17)18/h1-2,5,10,15-16H,3-4,6H2
InChIKeyUECAIJUZNBFCEH-UHFFFAOYSA-N
XLogP0.55
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
N-(2,2-difluoroethyl)-2-fluoro-N-(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 107483565
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 107483562
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
N-(2,2-difluoroethyl)-2-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 107481599
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,5-dimethoxybenzenesulfonamide
CID 166223276
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (CID 107481597) is N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)ccc1O.
What is the InChIKey of N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is UECAIJUZNBFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O6S/c11-10(12)6-13(3-4-15)21(19,20)7-1-2-9(16)8(5-7)14(17)18/h1-2,5,10,15-16H,3-4,6H2.
What are the key properties of N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 326.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-hydroxy-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 107481597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).