N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide

C10H12F2N2O6S — CID 66170537

IUPACN-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H12F2N2O6S/c1-10(16,5-15)4-13-21(19,20)9-3-8(14(17)18)6(11)2-7(9)12/h2-3,13,15-16H,4-5H2,1H3
InChIKeyPLSXKGYAIJLICB-UHFFFAOYSA-N
MW326.28 g/mol
LogP-0.11
Rot. Bonds6

About N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide

N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide (PubChem CID 66170537) has the molecular formula C10H12F2N2O6S and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
PubChem CID66170537
Molecular FormulaC10H12F2N2O6S
Molecular Weight326.28 g/mol
Exact Mass326.04
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
SMILESCC(O)(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H12F2N2O6S/c1-10(16,5-15)4-13-21(19,20)9-3-8(14(17)18)6(11)2-7(9)12/h2-3,13,15-16H,4-5H2,1H3
InChIKeyPLSXKGYAIJLICB-UHFFFAOYSA-N
XLogP-0.11
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
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

2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
5-amino-N-(2,3-dihydroxy-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 66168567
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81413065

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide (CID 66170537) is N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide is CC(O)(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide?
The InChIKey is PLSXKGYAIJLICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O6S/c1-10(16,5-15)4-13-21(19,20)9-3-8(14(17)18)6(11)2-7(9)12/h2-3,13,15-16H,4-5H2,1H3.
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide?
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide has a molecular weight of 326.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 66170537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).