2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

C22H28BrN4O3S+ — CID 6867315

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(/C=N/NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN4O3S/c1-17(2)19-5-3-18(4-6-19)15-24-25-22(28)16-26-11-13-27(14-12-26)31(29,30)21-9-7-20(23)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,28)/p+1/b24-15+
InChIKeyWVOUTXGEYQQHGQ-BUVRLJJBSA-O
MW508.46 g/mol
LogP1.61
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (PubChem CID 6867315) has the molecular formula C22H28BrN4O3S+ and a molecular weight of 508.46 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
PubChem CID6867315
Molecular FormulaC22H28BrN4O3S+
Molecular Weight508.46 g/mol
Exact Mass507.11
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
SMILESCC(C)c1ccc(/C=N/NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H27BrN4O3S/c1-17(2)19-5-3-18(4-6-19)15-24-25-22(28)16-26-11-13-27(14-12-26)31(29,30)21-9-7-20(23)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,28)/p+1/b24-15+
InChIKeyWVOUTXGEYQQHGQ-BUVRLJJBSA-O
XLogP1.61
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(4-chlorophenyl)methylideneamino]acetamide
CID 6884965
4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
CID 3409636
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6878998
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 3458621
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4244464
N-(cyclopropylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8796985

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide (CID 6867315) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is CC(C)c1ccc(/C=N/NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
The InChIKey is WVOUTXGEYQQHGQ-BUVRLJJBSA-O. The full InChI is InChI=1S/C22H27BrN4O3S/c1-17(2)19-5-3-18(4-6-19)15-24-25-22(28)16-26-11-13-27(14-12-26)31(29,30)21-9-7-20(23)8-10-21/h3-10,15,17H,11-14,16H2,1-2H3,(H,25,28)/p+1/b24-15+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide has a molecular weight of 508.46 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6867315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).