2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C16H16N2O7S — CID 50891369

IUPAC2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7S/c1-11(16(19)20)17(12-7-9-13(25-2)10-8-12)26(23,24)15-6-4-3-5-14(15)18(21)22/h3-11H,1-2H3,(H,19,20)
InChIKeyFANDLFQRYLDFAA-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.27
Rot. Bonds7

About 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50891369) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50891369
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7S/c1-11(16(19)20)17(12-7-9-13(25-2)10-8-12)26(23,24)15-6-4-3-5-14(15)18(21)22/h3-11H,1-2H3,(H,19,20)
InChIKeyFANDLFQRYLDFAA-UHFFFAOYSA-N
XLogP2.27
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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

2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892498
2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891180
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N,N'-bis(4-methoxyphenyl)-4-methyl-N-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863289
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50891369) is 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is COc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is FANDLFQRYLDFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-11(16(19)20)17(12-7-9-13(25-2)10-8-12)26(23,24)15-6-4-3-5-14(15)18(21)22/h3-11H,1-2H3,(H,19,20).
What are the key properties of 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 380.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).