2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone

C17H22Cl2N4O4S — CID 86279953

IUPAC2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone
SMILESC=CS(=O)(=O)N1CCN(C2CN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)CC1
InChIInChI=1S/C17H22Cl2N4O4S/c1-2-28(26,27)23-5-3-21(4-6-23)12-10-22(11-12)17(25)9-20-15-7-13(18)14(19)8-16(15)24/h2,7-8,12,20,24H,1,3-6,9-11H2
InChIKeyOMLZGRBHPMVYJI-UHFFFAOYSA-N
MW449.36 g/mol
LogP1.41
Rot. Bonds6

About 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone

2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone (PubChem CID 86279953) has the molecular formula C17H22Cl2N4O4S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone
PubChem CID86279953
Molecular FormulaC17H22Cl2N4O4S
Molecular Weight449.36 g/mol
Exact Mass448.07
IUPAC Name2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone
SMILESC=CS(=O)(=O)N1CCN(C2CN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)CC1
InChIInChI=1S/C17H22Cl2N4O4S/c1-2-28(26,27)23-5-3-21(4-6-23)12-10-22(11-12)17(25)9-20-15-7-13(18)14(19)8-16(15)24/h2,7-8,12,20,24H,1,3-6,9-11H2
InChIKeyOMLZGRBHPMVYJI-UHFFFAOYSA-N
XLogP1.41
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-(4-(2-(4,5-Dichloro-2-hydroxyphenylamino)acetyl)piperazin-1-yl)azetidin-1-yl)prop-2-en-1-one
CID 78319120
N-[1-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 89864135
N-[1-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 124148214
N-{1-[n-(4,5-Dichloro-2-Hydroxyphenyl)glycyl]piperidin-4-Yl}ethanesulfonamide
CID 137348015
1-[3-[4-[2-(4,5-Dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]propan-1-one
CID 137349063
(2S)-N-(4,5-dichloro-2-hydroxyphenyl)-6-oxopiperidine-2-carboxamide
CID 125536061
1-[3-[4-[2-(5-Chloro-4-fluoro-2-hydroxyanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279747
4-[4-[2-(4,5-Dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 167080301
2-(4,5-Dichloro-2-hydroxyanilino)-1-[4-(2,3,4,6-tetrafluoro-5-methylsulfonylphenyl)piperazin-1-yl]ethanone
CID 167080302
2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide
CID 167080306
2-(4,5-dichloro-2-hydroxyanilino)-N-[(3S)-1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)piperidin-3-yl]acetamide
CID 167080471
2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)azetidin-3-yl]acetamide
CID 167080474

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone (CID 86279953) is 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone is C=CS(=O)(=O)N1CCN(C2CN(C(=O)CNc3cc(Cl)c(Cl)cc3O)C2)CC1.
What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone?
The InChIKey is OMLZGRBHPMVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4O4S/c1-2-28(26,27)23-5-3-21(4-6-23)12-10-22(11-12)17(25)9-20-15-7-13(18)14(19)8-16(15)24/h2,7-8,12,20,24H,1,3-6,9-11H2.
What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone?
2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone has a molecular weight of 449.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-hydroxyanilino)-1-[3-(4-ethenylsulfonylpiperazin-1-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 86279953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).