[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate

C25H23N3O8S — CID 3628990

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
SMILESO=C(OC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O8S/c29-24(26-19-9-6-10-20(17-19)37(33,34)27-13-15-35-16-14-27)23(18-7-2-1-3-8-18)36-25(30)21-11-4-5-12-22(21)28(31)32/h1-12,17,23H,13-16H2,(H,26,29)
InChIKeySMSWPMNLHZTFLV-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.15
Rot. Bonds8

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate (PubChem CID 3628990) has the molecular formula C25H23N3O8S and a molecular weight of 525.54 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
PubChem CID3628990
Molecular FormulaC25H23N3O8S
Molecular Weight525.54 g/mol
Exact Mass525.12
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
SMILESO=C(OC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O8S/c29-24(26-19-9-6-10-20(17-19)37(33,34)27-13-15-35-16-14-27)23(18-7-2-1-3-8-18)36-25(30)21-11-4-5-12-22(21)28(31)32/h1-12,17,23H,13-16H2,(H,26,29)
InChIKeySMSWPMNLHZTFLV-UHFFFAOYSA-N
XLogP3.15
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.15
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

[(1S)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 98386271
[(1R)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 26985381
[(1R)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 98387255
[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
CID 33130448
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42969797
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
N-(3-morpholin-4-ylsulfonylphenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26249655
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylpentanamide
CID 7758976
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
(2S)-N-(3-methoxyphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 40814254
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-2-(2-morpholin-4-ylethylamino)-N-(3-morpholin-4-ylsulfonylphenyl)-2-phenylacetamide
CID 30729039

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate (CID 3628990) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate is O=C(OC(C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
The InChIKey is SMSWPMNLHZTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8S/c29-24(26-19-9-6-10-20(17-19)37(33,34)27-13-15-35-16-14-27)23(18-7-2-1-3-8-18)36-25(30)21-11-4-5-12-22(21)28(31)32/h1-12,17,23H,13-16H2,(H,26,29).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate has a molecular weight of 525.54 g/mol, XLogP of 3.15, 8 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-oxo-1-phenylethyl] 2-nitrobenzoate is sourced from PubChem (CID 3628990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).