(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate

C14H16N2O8S — CID 44623872

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O8S/c1-25(21,22)12-3-2-10(8-11(12)16(19)20)14(18)24-9-13(17)15-4-6-23-7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyYYDWZZCRNMLZSH-UHFFFAOYSA-N
MW372.36 g/mol
LogP0.01
Rot. Bonds5

About (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623872) has the molecular formula C14H16N2O8S and a molecular weight of 372.36 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623872
Molecular FormulaC14H16N2O8S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O8S/c1-25(21,22)12-3-2-10(8-11(12)16(19)20)14(18)24-9-13(17)15-4-6-23-7-5-15/h2-3,8H,4-7,9H2,1H3
InChIKeyYYDWZZCRNMLZSH-UHFFFAOYSA-N
XLogP0.01
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate (CID 44623872) is (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is YYDWZZCRNMLZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8S/c1-25(21,22)12-3-2-10(8-11(12)16(19)20)14(18)24-9-13(17)15-4-6-23-7-5-15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 372.36 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).