4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline

C12H16N2O5S — CID 4782409

IUPAC4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-20(17,18)10-4-5-11(12(7-10)14(15)16)13-8-9-3-2-6-19-9/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyJWSXUZMEZMZHNO-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.59
Rot. Bonds5

About 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline

4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 4782409) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID4782409
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-20(17,18)10-4-5-11(12(7-10)14(15)16)13-8-9-3-2-6-19-9/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyJWSXUZMEZMZHNO-UHFFFAOYSA-N
XLogP1.59
TPSA98.54 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 ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 4782409) is 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline is CS(=O)(=O)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is JWSXUZMEZMZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(17,18)10-4-5-11(12(7-10)14(15)16)13-8-9-3-2-6-19-9/h4-5,7,9,13H,2-3,6,8H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline?
4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 300.34 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 4782409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).