2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid

C15H13N3O6S — CID 10832529

IUPAC2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c19-15(20)10-16(9-11-4-2-1-3-5-11)25-14-7-6-12(17(21)22)8-13(14)18(23)24/h1-8H,9-10H2,(H,19,20)
InChIKeyQTKIYASZMSKDMR-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.10
Rot. Bonds8

About 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid

2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid (PubChem CID 10832529) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
PubChem CID10832529
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S/c19-15(20)10-16(9-11-4-2-1-3-5-11)25-14-7-6-12(17(21)22)8-13(14)18(23)24/h1-8H,9-10H2,(H,19,20)
InChIKeyQTKIYASZMSKDMR-UHFFFAOYSA-N
XLogP3.10
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
CID 23465361
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
CID 13356213
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid (CID 10832529) is 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid is O=C(O)CN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid?
The InChIKey is QTKIYASZMSKDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c19-15(20)10-16(9-11-4-2-1-3-5-11)25-14-7-6-12(17(21)22)8-13(14)18(23)24/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid?
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid has a molecular weight of 363.35 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 10832529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).