4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C13H19N3O5S — CID 4841799

IUPAC4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c1-22(19,20)11-2-3-12(13(10-11)16(17)18)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeyPLVZPXQDJZJWLW-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.74
Rot. Bonds6

About 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline

4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 4841799) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID4841799
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESCS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O5S/c1-22(19,20)11-2-3-12(13(10-11)16(17)18)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3
InChIKeyPLVZPXQDJZJWLW-UHFFFAOYSA-N
XLogP0.74
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 4841799) is 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline is CS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is PLVZPXQDJZJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-22(19,20)11-2-3-12(13(10-11)16(17)18)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3.
What are the key properties of 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 329.38 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 4841799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).