2-(1-nitroprop-2-ynyl)benzenesulfonamide

C9H8N2O4S — CID 170601626

IUPAC2-(1-nitroprop-2-ynyl)benzenesulfonamide
SMILESC#CC(c1ccccc1S(N)(=O)=O)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4S/c1-2-8(11(12)13)7-5-3-4-6-9(7)16(10,14)15/h1,3-6,8H,(H2,10,14,15)
InChIKeyIDPDTMWXMAWYGJ-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.28
Rot. Bonds3

About 2-(1-nitroprop-2-ynyl)benzenesulfonamide

2-(1-nitroprop-2-ynyl)benzenesulfonamide (PubChem CID 170601626) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-(1-nitroprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(1-nitroprop-2-ynyl)benzenesulfonamide
PubChem CID170601626
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-(1-nitroprop-2-ynyl)benzenesulfonamide
SMILESC#CC(c1ccccc1S(N)(=O)=O)[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4S/c1-2-8(11(12)13)7-5-3-4-6-9(7)16(10,14)15/h1,3-6,8H,(H2,10,14,15)
InChIKeyIDPDTMWXMAWYGJ-UHFFFAOYSA-N
XLogP0.28
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.28
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-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 167679845
2-(dichloromethyl)benzenesulfonamide
CID 13364615
2-N-pent-1-yn-3-ylbenzene-1,2-disulfonamide
CID 114160694
2-(3-oxopentan-2-yl)benzenesulfonamide
CID 63549984
2-(2-bromopentan-3-yl)benzenesulfonamide
CID 63203612
2-(3-chloropentan-2-yl)benzenesulfonamide
CID 63562150
2-sulfanylbenzenesulfonamide
CID 11041532
2-[(2S,3S)-1-hydroxy-3-methyloctan-2-yl]benzenesulfonamide
CID 140551026
1-bromo-2-[bromo(nitro)methyl]benzene
CID 57117136
2-[(2S,3R)-1-hydroxy-3-methylnonan-2-yl]benzenesulfonamide
CID 140551000
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
2-ethynyl-N-(2-sulfamoylphenyl)benzamide
CID 18544113

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitroprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 2-(1-nitroprop-2-ynyl)benzenesulfonamide (CID 170601626) is 2-(1-nitroprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 2-(1-nitroprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 2-(1-nitroprop-2-ynyl)benzenesulfonamide is C#CC(c1ccccc1S(N)(=O)=O)[N+](=O)[O-].
What is the InChIKey of 2-(1-nitroprop-2-ynyl)benzenesulfonamide?
The InChIKey is IDPDTMWXMAWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c1-2-8(11(12)13)7-5-3-4-6-9(7)16(10,14)15/h1,3-6,8H,(H2,10,14,15).
What are the key properties of 2-(1-nitroprop-2-ynyl)benzenesulfonamide?
2-(1-nitroprop-2-ynyl)benzenesulfonamide has a molecular weight of 240.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitroprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 170601626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).