4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide

C8H10N2O5S2 — CID 4842634

IUPAC4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H2,9,14,15)
InChIKeyUXGFMDKHLGDQJS-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.33
Rot. Bonds5

About 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide

4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide (PubChem CID 4842634) has the molecular formula C8H10N2O5S2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide
PubChem CID4842634
Molecular FormulaC8H10N2O5S2
Molecular Weight278.31 g/mol
Exact Mass278.00
IUPAC Name4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H2,9,14,15)
InChIKeyUXGFMDKHLGDQJS-UHFFFAOYSA-N
XLogP0.33
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide (CID 4842634) is 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(SCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide?
The InChIKey is UXGFMDKHLGDQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S2/c9-17(14,15)6-1-2-8(16-4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2,(H2,9,14,15).
What are the key properties of 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide?
4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide has a molecular weight of 278.31 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4842634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).