4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid

C17H17ClN2O7S — CID 50895272

IUPAC4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(Cl)cc1N(CCCC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O7S/c1-27-15-9-8-12(18)11-14(15)19(10-4-7-17(21)22)28(25,26)16-6-3-2-5-13(16)20(23)24/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,22)
InChIKeyINTIHEUCHSFHPP-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.32
Rot. Bonds9

About 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid

4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid (PubChem CID 50895272) has the molecular formula C17H17ClN2O7S and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
PubChem CID50895272
Molecular FormulaC17H17ClN2O7S
Molecular Weight428.85 g/mol
Exact Mass428.04
IUPAC Name4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
SMILESCOc1ccc(Cl)cc1N(CCCC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O7S/c1-27-15-9-8-12(18)11-14(15)19(10-4-7-17(21)22)28(25,26)16-6-3-2-5-13(16)20(23)24/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,22)
InChIKeyINTIHEUCHSFHPP-UHFFFAOYSA-N
XLogP3.32
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.32
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-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50895111
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid (CID 50895272) is 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid is COc1ccc(Cl)cc1N(CCCC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid?
The InChIKey is INTIHEUCHSFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O7S/c1-27-15-9-8-12(18)11-14(15)19(10-4-7-17(21)22)28(25,26)16-6-3-2-5-13(16)20(23)24/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,22).
What are the key properties of 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid?
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid has a molecular weight of 428.85 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50895272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).