1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C19H26N4O5S — CID 86279887

IUPAC1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(S(C)(=O)=O)ccc3O)CC2)C1
InChIInChI=1S/C19H26N4O5S/c1-3-18(25)23-12-14(13-23)21-6-8-22(9-7-21)19(26)11-20-16-10-15(29(2,27)28)4-5-17(16)24/h3-5,10,14,20,24H,1,6-9,11-13H2,2H3
InChIKeyVPPBJLPIFWRWHR-UHFFFAOYSA-N
MW422.51 g/mol
LogP-0.25
Rot. Bonds6

About 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 86279887) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID86279887
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(S(C)(=O)=O)ccc3O)CC2)C1
InChIInChI=1S/C19H26N4O5S/c1-3-18(25)23-12-14(13-23)21-6-8-22(9-7-21)19(26)11-20-16-10-15(29(2,27)28)4-5-17(16)24/h3-5,10,14,20,24H,1,6-9,11-13H2,2H3
InChIKeyVPPBJLPIFWRWHR-UHFFFAOYSA-N
XLogP-0.25
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
3-hydroxy-2-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]naphthalene-1-carbaldehyde
CID 155208711
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
1-[3-[4-[2-(3-amino-5-chloro-2-hydrazinylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 145284869
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
1-[3-[4-[2-[(5-chloro-1H-indazol-7-yl)amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341810
2-(2-methylanilino)-1-[4-(1-methylazetidin-3-yl)piperazin-1-yl]ethanone
CID 145048899
1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 146587913
N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412978
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 86279887) is 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(S(C)(=O)=O)ccc3O)CC2)C1.
What is the InChIKey of 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is VPPBJLPIFWRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-3-18(25)23-12-14(13-23)21-6-8-22(9-7-21)19(26)11-20-16-10-15(29(2,27)28)4-5-17(16)24/h3-5,10,14,20,24H,1,6-9,11-13H2,2H3.
What are the key properties of 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 422.51 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(2-hydroxy-5-methylsulfonylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86279887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).