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

C22H22N4O7S — CID 4273117

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N4O7S/c1-14-8-9-15(12-18(14)34(32,33)24-10-3-2-4-11-24)23-19(27)13-25-21(28)16-6-5-7-17(26(30)31)20(16)22(25)29/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27)
InChIKeyYZVLZBAHHVYPCS-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.31
Rot. Bonds6

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

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4273117) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4273117
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N4O7S/c1-14-8-9-15(12-18(14)34(32,33)24-10-3-2-4-11-24)23-19(27)13-25-21(28)16-6-5-7-17(26(30)31)20(16)22(25)29/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27)
InChIKeyYZVLZBAHHVYPCS-UHFFFAOYSA-N
XLogP2.31
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.31
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

2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(2-nitroanilino)propanamide
CID 24620463
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 16544865

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 4273117) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is YZVLZBAHHVYPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-14-8-9-15(12-18(14)34(32,33)24-10-3-2-4-11-24)23-19(27)13-25-21(28)16-6-5-7-17(26(30)31)20(16)22(25)29/h5-9,12H,2-4,10-11,13H2,1H3,(H,23,27).
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 486.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4273117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).