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

C16H15N3O8S — CID 100540021

IUPAC2-(2-methyl-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-])c1C
InChIInChI=1S/C16H15N3O8S/c1-10-6-7-12(18(22)23)8-15(10)28(26,27)17(9-16(20)21)13-4-3-5-14(11(13)2)19(24)25/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMMJCWNXHRYTTRU-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.40
Rot. Bonds7

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

2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid (PubChem CID 100540021) has the molecular formula C16H15N3O8S and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
PubChem CID100540021
Molecular FormulaC16H15N3O8S
Molecular Weight409.38 g/mol
Exact Mass409.06
IUPAC Name2-(2-methyl-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-])c1C
InChIInChI=1S/C16H15N3O8S/c1-10-6-7-12(18(22)23)8-15(10)28(26,27)17(9-16(20)21)13-4-3-5-14(11(13)2)19(24)25/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMMJCWNXHRYTTRU-UHFFFAOYSA-N
XLogP2.40
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.40
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-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100541333
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The IUPAC name of 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid (CID 100540021) is 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid.
What is the SMILES notation for 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The canonical SMILES for 2-(2-methyl-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-])c1C.
What is the InChIKey of 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
The InChIKey is MMJCWNXHRYTTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8S/c1-10-6-7-12(18(22)23)8-15(10)28(26,27)17(9-16(20)21)13-4-3-5-14(11(13)2)19(24)25/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid?
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid has a molecular weight of 409.38 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid is sourced from PubChem (CID 100540021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).