4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

C17H18N2O7S — CID 50891561

IUPAC4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1cccc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18N2O7S/c1-26-15-7-2-5-13(11-15)18(10-4-9-17(20)21)27(24,25)16-8-3-6-14(12-16)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)
InChIKeyZXTRAVIJEIDSGG-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.66
Rot. Bonds9

About 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid

4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (PubChem CID 50891561) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
PubChem CID50891561
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1cccc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H18N2O7S/c1-26-15-7-2-5-13(11-15)18(10-4-9-17(20)21)27(24,25)16-8-3-6-14(12-16)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)
InChIKeyZXTRAVIJEIDSGG-UHFFFAOYSA-N
XLogP2.66
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.66
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

4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1296001
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid (CID 50891561) is 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is COc1cccc(N(CCCC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The InChIKey is ZXTRAVIJEIDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-26-15-7-2-5-13(11-15)18(10-4-9-17(20)21)27(24,25)16-8-3-6-14(12-16)19(22)23/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21).
What are the key properties of 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid has a molecular weight of 394.41 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50891561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).