2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide

C9H7FN2O4S — CID 54978632

IUPAC2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7FN2O4S/c1-2-5-11-17(15,16)9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2
InChIKeyNUAXUIDHSJTDDJ-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.65
Rot. Bonds4

About 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide

2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 54978632) has the molecular formula C9H7FN2O4S and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID54978632
Molecular FormulaC9H7FN2O4S
Molecular Weight258.23 g/mol
Exact Mass258.01
IUPAC Name2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C9H7FN2O4S/c1-2-5-11-17(15,16)9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2
InChIKeyNUAXUIDHSJTDDJ-UHFFFAOYSA-N
XLogP0.65
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
2-fluoro-4-nitro-N-(3-sulfamoylpropyl)benzenesulfonamide
CID 61226075
N-[2-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386123
(2-fluoro-4-nitrophenyl)-trimethyl-λ4-sulfane
CID 126615200
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
4-fluoro-2,6-dimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 107326630
2-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564848
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide (CID 54978632) is 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NUAXUIDHSJTDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O4S/c1-2-5-11-17(15,16)9-4-3-7(12(13)14)6-8(9)10/h1,3-4,6,11H,5H2.
What are the key properties of 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide?
2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 258.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 54978632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).