4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

C18H20N2O8S — CID 50895169

IUPAC4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O8S/c1-27-14-8-9-17(28-2)16(12-14)19(10-4-7-18(21)22)29(25,26)15-6-3-5-13(11-15)20(23)24/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyXFXIYSRWSIVQSW-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.67
Rot. Bonds10

About 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (PubChem CID 50895169) has the molecular formula C18H20N2O8S and a molecular weight of 424.43 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
PubChem CID50895169
Molecular FormulaC18H20N2O8S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O8S/c1-27-14-8-9-17(28-2)16(12-14)19(10-4-7-18(21)22)29(25,26)15-6-3-5-13(11-15)20(23)24/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyXFXIYSRWSIVQSW-UHFFFAOYSA-N
XLogP2.67
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.67
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

4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50895111
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-[N-(benzenesulfonyl)-2-methoxyanilino]propanoic acid
CID 50891113
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (CID 50895169) is 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is COc1ccc(OC)c(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The InChIKey is XFXIYSRWSIVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O8S/c1-27-14-8-9-17(28-2)16(12-14)19(10-4-7-18(21)22)29(25,26)15-6-3-5-13(11-15)20(23)24/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,22).
What are the key properties of 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid has a molecular weight of 424.43 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50895169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).