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

C20H23N5O6S — CID 3930007

IUPACN-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O6S/c26-19(22-20(27)21-14-16-6-2-1-3-7-16)15-23-10-12-24(13-11-23)32(30,31)18-9-5-4-8-17(18)25(28)29/h1-9H,10-15H2,(H2,21,22,26,27)
InChIKeyYEFFOWNUYYVITK-UHFFFAOYSA-N
MW461.50 g/mol
LogP0.93
Rot. Bonds7

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

N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 3930007) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID3930007
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC NameN-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1
InChIInChI=1S/C20H23N5O6S/c26-19(22-20(27)21-14-16-6-2-1-3-7-16)15-23-10-12-24(13-11-23)32(30,31)18-9-5-4-8-17(18)25(28)29/h1-9H,10-15H2,(H2,21,22,26,27)
InChIKeyYEFFOWNUYYVITK-UHFFFAOYSA-N
XLogP0.93
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 2655902
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2500298
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
N-(1-naphthalen-2-ylethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353679
N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 38748405

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 3930007) is N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is YEFFOWNUYYVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S/c26-19(22-20(27)21-14-16-6-2-1-3-7-16)15-23-10-12-24(13-11-23)32(30,31)18-9-5-4-8-17(18)25(28)29/h1-9H,10-15H2,(H2,21,22,26,27).
What are the key properties of N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 461.50 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 3930007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).