[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate

C19H19N3O8S — CID 4687464

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19N3O8S/c23-18(13-30-19(24)14-3-1-5-16(11-14)22(25)26)20-15-4-2-6-17(12-15)31(27,28)21-7-9-29-10-8-21/h1-6,11-12H,7-10,13H2,(H,20,23)
InChIKeyBMDMYJCNNPXNRS-UHFFFAOYSA-N
MW449.44 g/mol
LogP1.41
Rot. Bonds7

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 4687464) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID4687464
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H19N3O8S/c23-18(13-30-19(24)14-3-1-5-16(11-14)22(25)26)20-15-4-2-6-17(12-15)31(27,28)21-7-9-29-10-8-21/h1-6,11-12H,7-10,13H2,(H,20,23)
InChIKeyBMDMYJCNNPXNRS-UHFFFAOYSA-N
XLogP1.41
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
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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Related Compounds

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 55307906
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 4837621
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 46790623
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate (CID 4687464) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is BMDMYJCNNPXNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8S/c23-18(13-30-19(24)14-3-1-5-16(11-14)22(25)26)20-15-4-2-6-17(12-15)31(27,28)21-7-9-29-10-8-21/h1-6,11-12H,7-10,13H2,(H,20,23).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 449.44 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 4687464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).