2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide

C20H22BrN5O5S — CID 4007814

IUPAC2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22BrN5O5S/c1-15(16-2-6-18(7-3-16)26(28)29)22-23-20(27)14-24-10-12-25(13-11-24)32(30,31)19-8-4-17(21)5-9-19/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyJYKVEVNQTMTMHM-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.20
Rot. Bonds7

About 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (PubChem CID 4007814) has the molecular formula C20H22BrN5O5S and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
PubChem CID4007814
Molecular FormulaC20H22BrN5O5S
Molecular Weight524.40 g/mol
Exact Mass523.05
IUPAC Name2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
SMILESCC(=NNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22BrN5O5S/c1-15(16-2-6-18(7-3-16)26(28)29)22-23-20(27)14-24-10-12-25(13-11-24)32(30,31)19-8-4-17(21)5-9-19/h2-9H,10-14H2,1H3,(H,23,27)
InChIKeyJYKVEVNQTMTMHM-UHFFFAOYSA-N
XLogP2.20
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 1417439
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6865199
N-[1-(3-methoxyphenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1388948
2-cyano-N-[1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]acetamide
CID 75601364
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-butan-2-ylacetamide
CID 46572120
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(1-naphthalen-1-ylethylideneamino)acetamide
CID 3509582
N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1417002
2-(2-oxo-1-pyridinyl)-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]acetamide
CID 8883829
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide (CID 4007814) is 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
The InChIKey is JYKVEVNQTMTMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O5S/c1-15(16-2-6-18(7-3-16)26(28)29)22-23-20(27)14-24-10-12-25(13-11-24)32(30,31)19-8-4-17(21)5-9-19/h2-9H,10-14H2,1H3,(H,23,27).
What are the key properties of 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide?
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 524.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4007814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).