3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline

C11H15N3O4S2 — CID 80850470

IUPAC3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
SMILESCS(=O)(=O)C1CSCCN1c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c1-20(17,18)10-7-19-6-5-13(10)9-4-2-3-8(12)11(9)14(15)16/h2-4,10H,5-7,12H2,1H3
InChIKeyUFGDMSQHUDXVAD-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.10
Rot. Bonds3

About 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline

3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline (PubChem CID 80850470) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline.

Molecular Properties

Compound Name3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
PubChem CID80850470
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Name3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline
SMILESCS(=O)(=O)C1CSCCN1c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S2/c1-20(17,18)10-7-19-6-5-13(10)9-4-2-3-8(12)11(9)14(15)16/h2-4,10H,5-7,12H2,1H3
InChIKeyUFGDMSQHUDXVAD-UHFFFAOYSA-N
XLogP1.10
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The IUPAC name of 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline (CID 80850470) is 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline.
What is the SMILES notation for 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The canonical SMILES for 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline is CS(=O)(=O)C1CSCCN1c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
The InChIKey is UFGDMSQHUDXVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-20(17,18)10-7-19-6-5-13(10)9-4-2-3-8(12)11(9)14(15)16/h2-4,10H,5-7,12H2,1H3.
What are the key properties of 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline?
3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline has a molecular weight of 317.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylthiomorpholin-4-yl)-2-nitroaniline is sourced from PubChem (CID 80850470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).