[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C21H21N3O8S — CID 42005812

IUPAC[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O8S/c25-20(22-17-4-6-18(7-5-17)24(27)28)15-32-21(26)10-3-16-1-8-19(9-2-16)33(29,30)23-11-13-31-14-12-23/h1-10H,11-15H2,(H,22,25)/b10-3+
InChIKeyOWYQHUBIWBLEPE-XCVCLJGOSA-N
MW475.48 g/mol
LogP1.81
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 42005812) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID42005812
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N3O8S/c25-20(22-17-4-6-18(7-5-17)24(27)28)15-32-21(26)10-3-16-1-8-19(9-2-16)33(29,30)23-11-13-31-14-12-23/h1-10H,11-15H2,(H,22,25)/b10-3+
InChIKeyOWYQHUBIWBLEPE-XCVCLJGOSA-N
XLogP1.81
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 41359225
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4232932
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003989
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357545
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42003804
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3279266
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760066
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 42005812) is [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is OWYQHUBIWBLEPE-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H21N3O8S/c25-20(22-17-4-6-18(7-5-17)24(27)28)15-32-21(26)10-3-16-1-8-19(9-2-16)33(29,30)23-11-13-31-14-12-23/h1-10H,11-15H2,(H,22,25)/b10-3+.
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 475.48 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 42005812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).