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

C18H21BrN5O3S+ — CID 6884438

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(C[NH+]1CCN(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)/p+1/b21-13+
InChIKeyJNSYAOKXXYGVSP-FYJGNVAPSA-O
MW467.37 g/mol
LogP-0.12
Rot. Bonds6

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

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6884438) has the molecular formula C18H21BrN5O3S+ and a molecular weight of 467.37 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6884438
Molecular FormulaC18H21BrN5O3S+
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(C[NH+]1CCN(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)/p+1/b21-13+
InChIKeyJNSYAOKXXYGVSP-FYJGNVAPSA-O
XLogP-0.12
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884439
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6867315
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6878998
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6897978
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
CID 3409636
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 92511401
1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 4533332

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6884438) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccccn1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is JNSYAOKXXYGVSP-FYJGNVAPSA-O. 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)/p+1/b21-13+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 467.37 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6884438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).