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

C17H26N4O5S — CID 8687826

IUPAC2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-2-3-6-9-18-17(22)14-19-10-12-20(13-11-19)27(25,26)16-8-5-4-7-15(16)21(23)24/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,18,22)
InChIKeyJCKYJOFCUVIMOM-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.21
Rot. Bonds9

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

2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide (PubChem CID 8687826) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
PubChem CID8687826
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-2-3-6-9-18-17(22)14-19-10-12-20(13-11-19)27(25,26)16-8-5-4-7-15(16)21(23)24/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,18,22)
InChIKeyJCKYJOFCUVIMOM-UHFFFAOYSA-N
XLogP1.21
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chlorophenyl)sulfonylpiperazin-1-yl]-N-hexylacetamide
CID 8693160
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-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
N-(benzylcarbamoyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3930007
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 2655902
N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
N-(1-naphthalen-2-ylethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353679

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide?
The IUPAC name of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide (CID 8687826) is 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide?
The canonical SMILES for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide is CCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide?
The InChIKey is JCKYJOFCUVIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-2-3-6-9-18-17(22)14-19-10-12-20(13-11-19)27(25,26)16-8-5-4-7-15(16)21(23)24/h4-5,7-8H,2-3,6,9-14H2,1H3,(H,18,22).
What are the key properties of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide?
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide has a molecular weight of 398.49 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide is sourced from PubChem (CID 8687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).