2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine

C12H16N2O5S — CID 104754041

IUPAC2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
SMILESNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H16N2O5S/c13-10(9-5-6-19-7-9)8-20(17,18)12-4-2-1-3-11(12)14(15)16/h1-4,9-10H,5-8,13H2
InChIKeyVBDUUJWCCICPDO-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.73
Rot. Bonds5

About 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine

2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine (PubChem CID 104754041) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
PubChem CID104754041
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
SMILESNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H16N2O5S/c13-10(9-5-6-19-7-9)8-20(17,18)12-4-2-1-3-11(12)14(15)16/h1-4,9-10H,5-8,13H2
InChIKeyVBDUUJWCCICPDO-UHFFFAOYSA-N
XLogP0.73
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.73
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-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
CID 6939038
4-[1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
2-(oxan-4-ylsulfonyl)-1-(oxolan-3-yl)ethanamine
CID 113449360
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-cyclopropyl-2-[2-(trifluoromethyl)phenyl]sulfonylethanamine
CID 106584748
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine?
The IUPAC name of 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine (CID 104754041) is 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine is NC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine?
The InChIKey is VBDUUJWCCICPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c13-10(9-5-6-19-7-9)8-20(17,18)12-4-2-1-3-11(12)14(15)16/h1-4,9-10H,5-8,13H2.
What are the key properties of 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine?
2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine has a molecular weight of 300.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 104754041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).