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

C16H16N2O7S — CID 50891591

IUPAC3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O7S/c1-25-15-8-3-2-7-14(15)17(10-9-16(19)20)26(23,24)13-6-4-5-12(11-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyLIXFGKJMHBIARU-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.27
Rot. Bonds8

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

3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50891591) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50891591
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O7S/c1-25-15-8-3-2-7-14(15)17(10-9-16(19)20)26(23,24)13-6-4-5-12(11-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyLIXFGKJMHBIARU-UHFFFAOYSA-N
XLogP2.27
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50893387
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (CID 50891591) is 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is COc1ccccc1N(CCC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is LIXFGKJMHBIARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-25-15-8-3-2-7-14(15)17(10-9-16(19)20)26(23,24)13-6-4-5-12(11-13)18(21)22/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 380.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).