(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide

C18H21BrN4O3S2 — CID 55962042

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrN4O3S2/c19-16-6-4-15(27-16)5-7-18(24)21-9-14-28(25,26)23-12-10-22(11-13-23)17-3-1-2-8-20-17/h1-8H,9-14H2,(H,21,24)/b7-5+
InChIKeyIZXIGFSDPZLARZ-FNORWQNLSA-N
MW485.43 g/mol
LogP2.19
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide (PubChem CID 55962042) has the molecular formula C18H21BrN4O3S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide
PubChem CID55962042
Molecular FormulaC18H21BrN4O3S2
Molecular Weight485.43 g/mol
Exact Mass484.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21BrN4O3S2/c19-16-6-4-15(27-16)5-7-18(24)21-9-14-28(25,26)23-12-10-22(11-13-23)17-3-1-2-8-20-17/h1-8H,9-14H2,(H,21,24)/b7-5+
InChIKeyIZXIGFSDPZLARZ-FNORWQNLSA-N
XLogP2.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.19
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

3-(furan-2-yl)-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]prop-2-enamide
CID 71961365
2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
2-(pyridin-2-ylmethylsulfanyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55822727
4-acetamido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
CID 47031694
2-bromo-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]benzamide
CID 42439001
2-(3,4-dichlorophenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 46456245
1-oxido-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-1-ium-2-carboxamide
CID 60512015
3-(phenylcarbamoylamino)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 55963186
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]furan-2-carboxamide
CID 55692437
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125
1-hexyl-2-methyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine
CID 111162119

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide (CID 55962042) is (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide?
The InChIKey is IZXIGFSDPZLARZ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H21BrN4O3S2/c19-16-6-4-15(27-16)5-7-18(24)21-9-14-28(25,26)23-12-10-22(11-13-23)17-3-1-2-8-20-17/h1-8H,9-14H2,(H,21,24)/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide has a molecular weight of 485.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]prop-2-enamide is sourced from PubChem (CID 55962042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).