2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide

C11H14F2N2O5S — CID 79245919

IUPAC2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H14F2N2O5S/c1-6(2)9(5-16)14-21(19,20)11-4-10(15(17)18)7(12)3-8(11)13/h3-4,6,9,14,16H,5H2,1-2H3/t9-/m1/s1
InChIKeyPKAYOPLEDDAJQJ-SECBINFHSA-N
MW324.31 g/mol
LogP1.17
Rot. Bonds6

About 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide

2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 79245919) has the molecular formula C11H14F2N2O5S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
PubChem CID79245919
Molecular FormulaC11H14F2N2O5S
Molecular Weight324.31 g/mol
Exact Mass324.06
IUPAC Name2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H14F2N2O5S/c1-6(2)9(5-16)14-21(19,20)11-4-10(15(17)18)7(12)3-8(11)13/h3-4,6,9,14,16H,5H2,1-2H3/t9-/m1/s1
InChIKeyPKAYOPLEDDAJQJ-SECBINFHSA-N
XLogP1.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.17
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

2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
CID 80742459
5-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71911226
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-[3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]phenyl]acetamide
CID 79246647

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide (CID 79245919) is 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide is CC(C)[C@@H](CO)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide?
The InChIKey is PKAYOPLEDDAJQJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H14F2N2O5S/c1-6(2)9(5-16)14-21(19,20)11-4-10(15(17)18)7(12)3-8(11)13/h3-4,6,9,14,16H,5H2,1-2H3/t9-/m1/s1.
What are the key properties of 2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide?
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide has a molecular weight of 324.31 g/mol, XLogP of 1.17, 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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 79245919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).