[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate

C22H23ClN2O6S — CID 3895054

IUPAC[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-16(31-21(26)11-6-17-4-2-3-5-20(17)23)22(27)24-18-7-9-19(10-8-18)32(28,29)25-12-14-30-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyQODGLADCRSXRQD-UHFFFAOYSA-N
MW478.95 g/mol
LogP2.94
Rot. Bonds7

About [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate

[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 3895054) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
PubChem CID3895054
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23ClN2O6S/c1-16(31-21(26)11-6-17-4-2-3-5-20(17)23)22(27)24-18-7-9-19(10-8-18)32(28,29)25-12-14-30-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27)
InChIKeyQODGLADCRSXRQD-UHFFFAOYSA-N
XLogP2.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020994
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 22108903
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 26002719
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790419
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8548272
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42925677

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate (CID 3895054) is [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate is CC(OC(=O)C=Cc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is QODGLADCRSXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-16(31-21(26)11-6-17-4-2-3-5-20(17)23)22(27)24-18-7-9-19(10-8-18)32(28,29)25-12-14-30-15-13-25/h2-11,16H,12-15H2,1H3,(H,24,27).
What are the key properties of [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate?
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 478.95 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 3895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).