2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C21H20N4O7S — CID 4015126

IUPAC2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H20N4O7S/c26-18(13-24-20(27)16-8-5-9-17(25(29)30)19(16)21(24)28)22-14-6-4-7-15(12-14)33(31,32)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,26)
InChIKeyMEWLXHGIGPREFD-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.00
Rot. Bonds6

About 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4015126) has the molecular formula C21H20N4O7S and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4015126
Molecular FormulaC21H20N4O7S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H20N4O7S/c26-18(13-24-20(27)16-8-5-9-17(25(29)30)19(16)21(24)28)22-14-6-4-7-15(12-14)33(31,32)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,26)
InChIKeyMEWLXHGIGPREFD-UHFFFAOYSA-N
XLogP2.00
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.00
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4273117
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 39968509
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363165
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 47093750
(2S)-N-(3-morpholin-4-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55944611
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 4015126) is 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is MEWLXHGIGPREFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7S/c26-18(13-24-20(27)16-8-5-9-17(25(29)30)19(16)21(24)28)22-14-6-4-7-15(12-14)33(31,32)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,26).
What are the key properties of 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 472.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4015126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).