[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate

C21H19N3O7S — CID 4833546

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S/c1-14(21(26)23-17-7-4-8-18(12-17)24(27)28)31-20(25)13-22-32(29,30)19-10-9-15-5-2-3-6-16(15)11-19/h2-12,14,22H,13H2,1H3,(H,23,26)
InChIKeyKNELVOIIBZHRBG-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.60
Rot. Bonds8

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate (PubChem CID 4833546) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
PubChem CID4833546
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S/c1-14(21(26)23-17-7-4-8-18(12-17)24(27)28)31-20(25)13-22-32(29,30)19-10-9-15-5-2-3-6-16(15)11-19/h2-12,14,22H,13H2,1H3,(H,23,26)
InChIKeyKNELVOIIBZHRBG-UHFFFAOYSA-N
XLogP2.60
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906445
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41153193
(2S)-N-naphthalen-2-yl-2-(3-nitroanilino)propanamide
CID 9345649
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414454
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 46794226
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate (CID 4833546) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate is CC(OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The InChIKey is KNELVOIIBZHRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-14(21(26)23-17-7-4-8-18(12-17)24(27)28)31-20(25)13-22-32(29,30)19-10-9-15-5-2-3-6-16(15)11-19/h2-12,14,22H,13H2,1H3,(H,23,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate has a molecular weight of 457.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 4833546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).