4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one

C17H15Cl5N4O3S2 — CID 173130608

IUPAC4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCNc1c(Cl)c(Cl)nc(Cl)c1Cl
InChIInChI=1S/C17H15Cl5N4O3S2/c18-11-2-1-10(30-11)3-8-31(28,29)26-7-6-25(12(27)9-26)5-4-23-15-13(19)16(21)24-17(22)14(15)20/h1-3,8H,4-7,9H2,(H,23,24)/b8-3+
InChIKeyWLYMUWHXAGWHSQ-FPYGCLRLSA-N
MW564.73 g/mol
LogP4.97
Rot. Bonds7

About 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one

4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one (PubChem CID 173130608) has the molecular formula C17H15Cl5N4O3S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
PubChem CID173130608
Molecular FormulaC17H15Cl5N4O3S2
Molecular Weight564.73 g/mol
Exact Mass561.90
IUPAC Name4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCNc1c(Cl)c(Cl)nc(Cl)c1Cl
InChIInChI=1S/C17H15Cl5N4O3S2/c18-11-2-1-10(30-11)3-8-31(28,29)26-7-6-25(12(27)9-26)5-4-23-15-13(19)16(21)24-17(22)14(15)20/h1-3,8H,4-7,9H2,(H,23,24)/b8-3+
InChIKeyWLYMUWHXAGWHSQ-FPYGCLRLSA-N
XLogP4.97
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-(2-pyrrolo[3,2-c]pyridin-1-ylethyl)piperazin-2-one
CID 69026484
4-[2-(5-chlorothiophen-2-yl)ethenylsulfonyl]-1-[(7-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]piperazin-2-one
CID 67014662
4-[(E)-2-(1-benzothiophen-2-yl)ethenyl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 69027309
4-[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonyl-1-[2-(pyridin-4-ylamino)ethyl]piperazin-2-one
CID 67109382
2-(5-chlorothiophen-2-yl)-1-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 57144430
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10143560
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[1,3,6,8-tetrahydroimidazo[1,2-a]pyrazine-2,4'-piperidine]-5-one
CID 10280358
2-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-[2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]ethenesulfonamide
CID 54186956
2-(5-chlorothiophen-2-yl)ethenesulfonic acid
CID 54555369
(E)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 24608160
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-3-ethylpiperazin-2-one
CID 69025389
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11070206

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one?
The IUPAC name of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one (CID 173130608) is 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one is O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1CCNc1c(Cl)c(Cl)nc(Cl)c1Cl.
What is the InChIKey of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one?
The InChIKey is WLYMUWHXAGWHSQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H15Cl5N4O3S2/c18-11-2-1-10(30-11)3-8-31(28,29)26-7-6-25(12(27)9-26)5-4-23-15-13(19)16(21)24-17(22)14(15)20/h1-3,8H,4-7,9H2,(H,23,24)/b8-3+.
What are the key properties of 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one?
4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one has a molecular weight of 564.73 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-1-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethyl]piperazin-2-one is sourced from PubChem (CID 173130608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).