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

C10H12F2N2O5S — CID 65034500

IUPAC2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H12F2N2O5S/c1-6(5-15)4-13-20(18,19)10-3-9(14(16)17)7(11)2-8(10)12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyHTKCUOJCPGPXFU-UHFFFAOYSA-N
MW310.28 g/mol
LogP0.78
Rot. Bonds6

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

2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 65034500) has the molecular formula C10H12F2N2O5S and a molecular weight of 310.28 g/mol. Its IUPAC name is 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
PubChem CID65034500
Molecular FormulaC10H12F2N2O5S
Molecular Weight310.28 g/mol
Exact Mass310.04
IUPAC Name2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
SMILESCC(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C10H12F2N2O5S/c1-6(5-15)4-13-20(18,19)10-3-9(14(16)17)7(11)2-8(10)12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyHTKCUOJCPGPXFU-UHFFFAOYSA-N
XLogP0.78
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
4-bromo-2-fluoro-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 116527730
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide (CID 65034500) is 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide is CC(CO)CNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is HTKCUOJCPGPXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O5S/c1-6(5-15)4-13-20(18,19)10-3-9(14(16)17)7(11)2-8(10)12/h2-3,6,13,15H,4-5H2,1H3.
What are the key properties of 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide?
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 310.28 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 65034500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).