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

C19H19N3O6S — CID 71720188

IUPACN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6S/c1-29(27,28)17-7-6-13(10-16(17)22(25)26)19(24)20-9-8-18(23)21-11-14-4-2-3-5-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3,(H,20,24)
InChIKeyGOXJNHZLWQKOJP-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.66
Rot. Bonds6

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

N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71720188) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71720188
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC NameN-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6S/c1-29(27,28)17-7-6-13(10-16(17)22(25)26)19(24)20-9-8-18(23)21-11-14-4-2-3-5-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3,(H,20,24)
InChIKeyGOXJNHZLWQKOJP-UHFFFAOYSA-N
XLogP1.66
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.66
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

N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
4-[(2-chlorophenyl)methylamino]-3-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55369215
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]naphthalene-2-carboxamide
CID 31882746
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dimethoxybenzamide
CID 110371011
1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
CID 133388784
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methylsulfonylbenzamide
CID 37496622

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide (CID 71720188) is N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2Cc3ccccc3C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is GOXJNHZLWQKOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-29(27,28)17-7-6-13(10-16(17)22(25)26)19(24)20-9-8-18(23)21-11-14-4-2-3-5-15(14)12-21/h2-7,10H,8-9,11-12H2,1H3,(H,20,24).
What are the key properties of N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 417.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).