3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

C15H13IN2O6S — CID 50891292

IUPAC3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1I)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13IN2O6S/c16-13-6-1-2-7-14(13)17(9-8-15(19)20)25(23,24)12-5-3-4-11(10-12)18(21)22/h1-7,10H,8-9H2,(H,19,20)
InChIKeyIIVMHELBIJBZOJ-UHFFFAOYSA-N
MW476.25 g/mol
LogP2.87
Rot. Bonds7

About 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid

3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50891292) has the molecular formula C15H13IN2O6S and a molecular weight of 476.25 g/mol. Its IUPAC name is 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50891292
Molecular FormulaC15H13IN2O6S
Molecular Weight476.25 g/mol
Exact Mass475.95
IUPAC Name3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccccc1I)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13IN2O6S/c16-13-6-1-2-7-14(13)17(9-8-15(19)20)25(23,24)12-5-3-4-11(10-12)18(21)22/h1-7,10H,8-9H2,(H,19,20)
InChIKeyIIVMHELBIJBZOJ-UHFFFAOYSA-N
XLogP2.87
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (CID 50891292) is 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is O=C(O)CCN(c1ccccc1I)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is IIVMHELBIJBZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O6S/c16-13-6-1-2-7-14(13)17(9-8-15(19)20)25(23,24)12-5-3-4-11(10-12)18(21)22/h1-7,10H,8-9H2,(H,19,20).
What are the key properties of 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 476.25 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).