2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid

C13H14N2O9S — CID 141032806

IUPAC2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid
SMILESCC(=O)OCC(=O)CN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O9S/c1-9(16)24-8-10(17)6-14(7-13(18)19)25(22,23)12-5-3-2-4-11(12)15(20)21/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyPKHMHJAIFRDSRP-UHFFFAOYSA-N
MW374.33 g/mol
LogP-0.20
Rot. Bonds9

About 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid

2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 141032806) has the molecular formula C13H14N2O9S and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid
PubChem CID141032806
Molecular FormulaC13H14N2O9S
Molecular Weight374.33 g/mol
Exact Mass374.04
IUPAC Name2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid
SMILESCC(=O)OCC(=O)CN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O9S/c1-9(16)24-8-10(17)6-14(7-13(18)19)25(22,23)12-5-3-2-4-11(12)15(20)21/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyPKHMHJAIFRDSRP-UHFFFAOYSA-N
XLogP-0.20
TPSA161.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
methyl 2-[furan-2-ylmethyl-(2-nitrophenyl)sulfonylamino]acetate
CID 50894542
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid (CID 141032806) is 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid is CC(=O)OCC(=O)CN(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is PKHMHJAIFRDSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O9S/c1-9(16)24-8-10(17)6-14(7-13(18)19)25(22,23)12-5-3-2-4-11(12)15(20)21/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid?
2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 374.33 g/mol, XLogP of -0.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 141032806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).