2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol

C12H16N2O5S2 — CID 4780876

IUPAC2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1SCCO
InChIInChI=1S/C12H16N2O5S2/c15-7-8-20-12-4-3-10(9-11(12)14(16)17)21(18,19)13-5-1-2-6-13/h3-4,9,15H,1-2,5-8H2
InChIKeyHXFFJRRPRSHMMU-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.46
Rot. Bonds6

About 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol (PubChem CID 4780876) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol
PubChem CID4780876
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1SCCO
InChIInChI=1S/C12H16N2O5S2/c15-7-8-20-12-4-3-10(9-11(12)14(16)17)21(18,19)13-5-1-2-6-13/h3-4,9,15H,1-2,5-8H2
InChIKeyHXFFJRRPRSHMMU-UHFFFAOYSA-N
XLogP1.46
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
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'}

Analyze 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol?
The IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol (CID 4780876) is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol.
What is the SMILES notation for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol?
The canonical SMILES for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1SCCO.
What is the InChIKey of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol?
The InChIKey is HXFFJRRPRSHMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c15-7-8-20-12-4-3-10(9-11(12)14(16)17)21(18,19)13-5-1-2-6-13/h3-4,9,15H,1-2,5-8H2.
What are the key properties of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol?
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol has a molecular weight of 332.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol is sourced from PubChem (CID 4780876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).