2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide

C12H12F2N2O4S — CID 106210011

IUPAC2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O4S/c1-2-3-4-5-6-15-21(19,20)12-8-11(16(17)18)9(13)7-10(12)14/h1,7-8,15H,3-6H2
InChIKeyHJYHIJQLGQLEPJ-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.95
Rot. Bonds7

About 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide

2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide (PubChem CID 106210011) has the molecular formula C12H12F2N2O4S and a molecular weight of 318.30 g/mol. Its IUPAC name is 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
PubChem CID106210011
Molecular FormulaC12H12F2N2O4S
Molecular Weight318.30 g/mol
Exact Mass318.05
IUPAC Name2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O4S/c1-2-3-4-5-6-15-21(19,20)12-8-11(16(17)18)9(13)7-10(12)14/h1,7-8,15H,3-6H2
InChIKeyHJYHIJQLGQLEPJ-UHFFFAOYSA-N
XLogP1.95
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
2,5-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 103698123
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
2-fluoro-1-N-pent-4-ynylbenzene-1,4-disulfonamide
CID 113242742
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
5-fluoro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 113255940
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
4-(hex-5-ynylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 106209053

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide (CID 106210011) is 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide?
The InChIKey is HJYHIJQLGQLEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4S/c1-2-3-4-5-6-15-21(19,20)12-8-11(16(17)18)9(13)7-10(12)14/h1,7-8,15H,3-6H2.
What are the key properties of 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide?
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide has a molecular weight of 318.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106210011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).