2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C18H20BrN5O3S — CID 6884439

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccn1
InChIInChI=1S/C18H20BrN5O3S/c19-15-4-6-17(7-5-15)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-16-3-1-2-8-20-16/h1-8,13H,9-12,14H2,(H,22,25)/b21-13+
InChIKeyJNSYAOKXXYGVSP-FYJGNVAPSA-N
MW466.36 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6884439) has the molecular formula C18H20BrN5O3S and a molecular weight of 466.36 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6884439
Molecular FormulaC18H20BrN5O3S
Molecular Weight466.36 g/mol
Exact Mass465.05
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccn1
InChIInChI=1S/C18H20BrN5O3S/c19-15-4-6-17(7-5-15)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-16-3-1-2-8-20-16/h1-8,13H,9-12,14H2,(H,22,25)/b21-13+
InChIKeyJNSYAOKXXYGVSP-FYJGNVAPSA-N
XLogP1.30
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6862775
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
CID 51057178
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 92511401
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135841811
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-quinolin-5-ylacetamide
CID 43038830
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 6865338

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6884439) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccn1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is JNSYAOKXXYGVSP-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H20BrN5O3S/c19-15-4-6-17(7-5-15)28(26,27)24-11-9-23(10-12-24)14-18(25)22-21-13-16-3-1-2-8-20-16/h1-8,13H,9-12,14H2,(H,22,25)/b21-13+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 466.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6884439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).