5-nitro-2-prop-2-ynoxybenzenesulfonamide

C9H8N2O5S — CID 82921555

IUPAC5-nitro-2-prop-2-ynoxybenzenesulfonamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H8N2O5S/c1-2-5-16-8-4-3-7(11(12)13)6-9(8)17(10,14)15/h1,3-4,6H,5H2,(H2,10,14,15)
InChIKeyRFAGIGIMEGHPGW-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.25
Rot. Bonds4

About 5-nitro-2-prop-2-ynoxybenzenesulfonamide

5-nitro-2-prop-2-ynoxybenzenesulfonamide (PubChem CID 82921555) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is 5-nitro-2-prop-2-ynoxybenzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-prop-2-ynoxybenzenesulfonamide
PubChem CID82921555
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC Name5-nitro-2-prop-2-ynoxybenzenesulfonamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C9H8N2O5S/c1-2-5-16-8-4-3-7(11(12)13)6-9(8)17(10,14)15/h1,3-4,6H,5H2,(H2,10,14,15)
InChIKeyRFAGIGIMEGHPGW-UHFFFAOYSA-N
XLogP0.25
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
2-(2-methylsulfonylethoxy)-5-nitrobenzenesulfonamide
CID 61058675
2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
N-(cyanomethyl)-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913043
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
2-(2-chlorophenoxy)-5-nitrobenzenesulfonamide
CID 16757271
N-cyclopropyl-2-(4-nitro-2-sulfamoylphenoxy)acetamide
CID 82913033
5-nitro-2-(oxan-2-ylmethoxy)benzenesulfonamide
CID 43592059
2-(2-bromophenoxy)-5-nitrobenzenesulfonamide
CID 16757272
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-prop-2-ynoxybenzenesulfonamide?
The IUPAC name of 5-nitro-2-prop-2-ynoxybenzenesulfonamide (CID 82921555) is 5-nitro-2-prop-2-ynoxybenzenesulfonamide.
What is the SMILES notation for 5-nitro-2-prop-2-ynoxybenzenesulfonamide?
The canonical SMILES for 5-nitro-2-prop-2-ynoxybenzenesulfonamide is C#CCOc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 5-nitro-2-prop-2-ynoxybenzenesulfonamide?
The InChIKey is RFAGIGIMEGHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5S/c1-2-5-16-8-4-3-7(11(12)13)6-9(8)17(10,14)15/h1,3-4,6H,5H2,(H2,10,14,15).
What are the key properties of 5-nitro-2-prop-2-ynoxybenzenesulfonamide?
5-nitro-2-prop-2-ynoxybenzenesulfonamide has a molecular weight of 256.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-prop-2-ynoxybenzenesulfonamide is sourced from PubChem (CID 82921555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).