2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide

C9H10F2N2O4S — CID 60660783

IUPAC2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C9H10F2N2O4S/c1-5(2)12-18(16,17)9-4-8(13(14)15)6(10)3-7(9)11/h3-5,12H,1-2H3
InChIKeyMSNYPRNMUQUKAN-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.56
Rot. Bonds4

About 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide

2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 60660783) has the molecular formula C9H10F2N2O4S and a molecular weight of 280.25 g/mol. Its IUPAC name is 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID60660783
Molecular FormulaC9H10F2N2O4S
Molecular Weight280.25 g/mol
Exact Mass280.03
IUPAC Name2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C9H10F2N2O4S/c1-5(2)12-18(16,17)9-4-8(13(14)15)6(10)3-7(9)11/h3-5,12H,1-2H3
InChIKeyMSNYPRNMUQUKAN-UHFFFAOYSA-N
XLogP1.56
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
5-(2,2-dimethylpropanoyl)-2,4-difluoro-N-propan-2-ylbenzenesulfonamide
CID 58961087
2,4-difluoro-N-(3-methylpyrrolidin-3-yl)-5-nitrobenzenesulfonamide
CID 107423295
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946304
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
1-(2,4-difluoro-5-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672318

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide (CID 60660783) is 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is MSNYPRNMUQUKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4S/c1-5(2)12-18(16,17)9-4-8(13(14)15)6(10)3-7(9)11/h3-5,12H,1-2H3.
What are the key properties of 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide?
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 280.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60660783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).