N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide

C19H19N3O6S — CID 71719600

IUPACN-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCN(CC(=O)N1Cc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6S/c1-20(12-18(23)21-10-14-5-3-4-6-15(14)11-21)19(24)13-7-8-17(29(2,27)28)16(9-13)22(25)26/h3-9H,10-12H2,1-2H3
InChIKeyRFEGOUYSUBHQCJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.61
Rot. Bonds5

About N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide

N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71719600) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71719600
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCN(CC(=O)N1Cc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6S/c1-20(12-18(23)21-10-14-5-3-4-6-15(14)11-21)19(24)13-7-8-17(29(2,27)28)16(9-13)22(25)26/h3-9H,10-12H2,1-2H3
InChIKeyRFEGOUYSUBHQCJ-UHFFFAOYSA-N
XLogP1.61
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
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

N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71720188
N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71717778
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
CID 71897771
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454749
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide (CID 71719600) is N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide is CN(CC(=O)N1Cc2ccccc2C1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is RFEGOUYSUBHQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-20(12-18(23)21-10-14-5-3-4-6-15(14)11-21)19(24)13-7-8-17(29(2,27)28)16(9-13)22(25)26/h3-9H,10-12H2,1-2H3.
What are the key properties of N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide?
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 417.44 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71719600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).