N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide

C20H20N4O7S — CID 3868260

IUPACN-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O7S/c1-32(30,31)17-6-3-2-5-16(17)20(27)23-12-4-11-22(23)18(25)13-21-19(26)14-7-9-15(10-8-14)24(28)29/h2-3,5-10H,4,11-13H2,1H3,(H,21,26)
InChIKeyJHWQHZIQNDKOHY-UHFFFAOYSA-N
MW460.47 g/mol
LogP1.02
Rot. Bonds6

About N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide

N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 3868260) has the molecular formula C20H20N4O7S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide
PubChem CID3868260
Molecular FormulaC20H20N4O7S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC NameN-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O7S/c1-32(30,31)17-6-3-2-5-16(17)20(27)23-12-4-11-22(23)18(25)13-21-19(26)14-7-9-15(10-8-14)24(28)29/h2-3,5-10H,4,11-13H2,1H3,(H,21,26)
InChIKeyJHWQHZIQNDKOHY-UHFFFAOYSA-N
XLogP1.02
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

N-[2-[[2-[2-(2-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 6733910
N-[3-[2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 3260115
2-(2-methylsulfonylbenzoyl)-N-prop-2-enylpyrazolidine-1-carboxamide
CID 3825267
2-(2-methylsulfonylbenzoyl)-N-propylpyrazolidine-1-carbothioamide
CID 3832371
N-[3-[2-(4-methoxyquinoline-2-carbonyl)pyrazolidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 3413008
3-(1,3-benzodioxol-5-yl)-1-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]propan-1-one
CID 3542133
2-hydroxy-N-[2-[(4-nitrobenzoyl)amino]ethyl]benzamide
CID 60572009
N-[2-(methanesulfonamido)ethyl]-4-nitrobenzamide
CID 40718557
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide (CID 3868260) is N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide is CS(=O)(=O)c1ccccc1C(=O)N1CCCN1C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is JHWQHZIQNDKOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7S/c1-32(30,31)17-6-3-2-5-16(17)20(27)23-12-4-11-22(23)18(25)13-21-19(26)14-7-9-15(10-8-14)24(28)29/h2-3,5-10H,4,11-13H2,1H3,(H,21,26).
What are the key properties of N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide?
N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 460.47 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 3868260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).