2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid

C15H13N3O8S — CID 100539643

IUPAC2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O8S/c1-10-5-6-13(18(23)24)8-14(10)27(25,26)16(9-15(19)20)11-3-2-4-12(7-11)17(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyGDKITKUQRDKFME-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.09
Rot. Bonds7

About 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid

2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid (PubChem CID 100539643) has the molecular formula C15H13N3O8S and a molecular weight of 395.35 g/mol. Its IUPAC name is 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
PubChem CID100539643
Molecular FormulaC15H13N3O8S
Molecular Weight395.35 g/mol
Exact Mass395.04
IUPAC Name2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O8S/c1-10-5-6-13(18(23)24)8-14(10)27(25,26)16(9-15(19)20)11-3-2-4-12(7-11)17(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyGDKITKUQRDKFME-UHFFFAOYSA-N
XLogP2.09
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.09
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'}

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Related Compounds

2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100541333
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The IUPAC name of 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid (CID 100539643) is 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The InChIKey is GDKITKUQRDKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O8S/c1-10-5-6-13(18(23)24)8-14(10)27(25,26)16(9-15(19)20)11-3-2-4-12(7-11)17(21)22/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid has a molecular weight of 395.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid is sourced from PubChem (CID 100539643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).