2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

C18H20N4O5S — CID 55491055

IUPAC2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c19-18(23)17(14-5-2-1-3-6-14)20-9-11-21(12-10-20)28(26,27)16-8-4-7-15(13-16)22(24)25/h1-8,13,17H,9-12H2,(H2,19,23)
InChIKeyYYJPENUUIBKCII-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.13
Rot. Bonds6

About 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (PubChem CID 55491055) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
PubChem CID55491055
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c19-18(23)17(14-5-2-1-3-6-14)20-9-11-21(12-10-20)28(26,27)16-8-4-7-15(13-16)22(24)25/h1-8,13,17H,9-12H2,(H2,19,23)
InChIKeyYYJPENUUIBKCII-UHFFFAOYSA-N
XLogP1.13
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 40972974
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (CID 55491055) is 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is NC(=O)C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The InChIKey is YYJPENUUIBKCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c19-18(23)17(14-5-2-1-3-6-14)20-9-11-21(12-10-20)28(26,27)16-8-4-7-15(13-16)22(24)25/h1-8,13,17H,9-12H2,(H2,19,23).
What are the key properties of 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide has a molecular weight of 404.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 55491055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).