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

C20H21N3O8S — CID 55307906

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O8S/c1-14-4-2-7-17(19(14)23(26)27)20(25)31-13-18(24)21-15-5-3-6-16(12-15)32(28,29)22-8-10-30-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeySUUWAXNLKUBBHM-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.72
Rot. Bonds7

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

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 55307906) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID55307906
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O8S/c1-14-4-2-7-17(19(14)23(26)27)20(25)31-13-18(24)21-15-5-3-6-16(12-15)32(28,29)22-8-10-30-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,24)
InChIKeySUUWAXNLKUBBHM-UHFFFAOYSA-N
XLogP1.72
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.72
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] 2-methylbenzoate
CID 4853968
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55315344
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 4854297
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 55315274
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 3569637
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 55314726
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4854118
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 55307906) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1[N+](=O)[O-].
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is SUUWAXNLKUBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-14-4-2-7-17(19(14)23(26)27)20(25)31-13-18(24)21-15-5-3-6-16(12-15)32(28,29)22-8-10-30-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 463.47 g/mol, XLogP of 1.72, 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-methyl-2-nitrobenzoate is sourced from PubChem (CID 55307906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).