ethanamine;nitromethylsulfonylbenzene

C9H14N2O4S — CID 19875086

IUPACethanamine;nitromethylsulfonylbenzene
SMILESCCN.O=[N+]([O-])CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H7NO4S.C2H7N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-2-3/h1-5H,6H2;2-3H2,1H3
InChIKeyHGTQJGUBYFDNIV-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.66
Rot. Bonds3

About ethanamine;nitromethylsulfonylbenzene

ethanamine;nitromethylsulfonylbenzene (PubChem CID 19875086) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is ethanamine;nitromethylsulfonylbenzene.

Molecular Properties

Compound Nameethanamine;nitromethylsulfonylbenzene
PubChem CID19875086
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Nameethanamine;nitromethylsulfonylbenzene
SMILESCCN.O=[N+]([O-])CS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H7NO4S.C2H7N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-2-3/h1-5H,6H2;2-3H2,1H3
InChIKeyHGTQJGUBYFDNIV-UHFFFAOYSA-N
XLogP0.66
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.66
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'}

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Frequently Asked Questions

What is the IUPAC name of ethanamine;nitromethylsulfonylbenzene?
The IUPAC name of ethanamine;nitromethylsulfonylbenzene (CID 19875086) is ethanamine;nitromethylsulfonylbenzene.
What is the SMILES notation for ethanamine;nitromethylsulfonylbenzene?
The canonical SMILES for ethanamine;nitromethylsulfonylbenzene is CCN.O=[N+]([O-])CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethanamine;nitromethylsulfonylbenzene?
The InChIKey is HGTQJGUBYFDNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S.C2H7N/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-2-3/h1-5H,6H2;2-3H2,1H3.
What are the key properties of ethanamine;nitromethylsulfonylbenzene?
ethanamine;nitromethylsulfonylbenzene has a molecular weight of 246.29 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;nitromethylsulfonylbenzene is sourced from PubChem (CID 19875086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).