2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

C18H22BrN4O3S2+ — CID 6878998

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN4O3S2/c1-14-6-11-27-17(14)12-20-21-18(24)13-22-7-9-23(10-8-22)28(25,26)16-4-2-15(19)3-5-16/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)/p+1/b20-12+
InChIKeyZAKPQRQYXVKTDH-UDWIEESQSA-O
MW486.44 g/mol
LogP0.86
Rot. Bonds6

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6878998) has the molecular formula C18H22BrN4O3S2+ and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID6878998
Molecular FormulaC18H22BrN4O3S2+
Molecular Weight486.44 g/mol
Exact Mass485.03
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN4O3S2/c1-14-6-11-27-17(14)12-20-21-18(24)13-22-7-9-23(10-8-22)28(25,26)16-4-2-15(19)3-5-16/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)/p+1/b20-12+
InChIKeyZAKPQRQYXVKTDH-UDWIEESQSA-O
XLogP0.86
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 50.86
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-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-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
4-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]-2,6-ditert-butylphenolate
CID 3409636
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
5-bromo-2-chloro-N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948545
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 9409087
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
1-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 4533332
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3567322

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 6878998) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N/NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is ZAKPQRQYXVKTDH-UDWIEESQSA-O. The full InChI is InChI=1S/C18H21BrN4O3S2/c1-14-6-11-27-17(14)12-20-21-18(24)13-22-7-9-23(10-8-22)28(25,26)16-4-2-15(19)3-5-16/h2-6,11-12H,7-10,13H2,1H3,(H,21,24)/p+1/b20-12+.
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 486.44 g/mol, XLogP of 0.86, 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)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6878998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).