[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate

C18H19N3O7S — CID 55326441

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O7S/c1-12(20-29(26,27)14-8-4-3-5-9-14)18(23)28-13(2)17(22)19-15-10-6-7-11-16(15)21(24)25/h3-13,20H,1-2H3,(H,19,22)
InChIKeyRYBPNJFFSIAYKO-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.83
Rot. Bonds8

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate (PubChem CID 55326441) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
PubChem CID55326441
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
SMILESCC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O7S/c1-12(20-29(26,27)14-8-4-3-5-9-14)18(23)28-13(2)17(22)19-15-10-6-7-11-16(15)21(24)25/h3-13,20H,1-2H3,(H,19,22)
InChIKeyRYBPNJFFSIAYKO-UHFFFAOYSA-N
XLogP1.83
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.83
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

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326484
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833634
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941904
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323696
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939352
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate (CID 55326441) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate is CC(NS(=O)(=O)c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate?
The InChIKey is RYBPNJFFSIAYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-12(20-29(26,27)14-8-4-3-5-9-14)18(23)28-13(2)17(22)19-15-10-6-7-11-16(15)21(24)25/h3-13,20H,1-2H3,(H,19,22).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate has a molecular weight of 421.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55326441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).