2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C16H15ClN2O7S — CID 50895239

IUPAC2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(Cl)cc1N(C(C)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O7S/c1-10(16(20)21)18(13-9-11(17)7-8-14(13)26-2)27(24,25)15-6-4-3-5-12(15)19(22)23/h3-10H,1-2H3,(H,20,21)
InChIKeyVYHTURLQJLRQRH-UHFFFAOYSA-N
MW414.82 g/mol
LogP2.93
Rot. Bonds7

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

2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50895239) has the molecular formula C16H15ClN2O7S and a molecular weight of 414.82 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50895239
Molecular FormulaC16H15ClN2O7S
Molecular Weight414.82 g/mol
Exact Mass414.03
IUPAC Name2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCOc1ccc(Cl)cc1N(C(C)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O7S/c1-10(16(20)21)18(13-9-11(17)7-8-14(13)26-2)27(24,25)15-6-4-3-5-12(15)19(22)23/h3-10H,1-2H3,(H,20,21)
InChIKeyVYHTURLQJLRQRH-UHFFFAOYSA-N
XLogP2.93
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.93
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'}

Analyze 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892498
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891180
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
CID 50894183
2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(3-nitrophenyl)propanamide
CID 41178529
2-(2-bromo-N-(2,5-dichlorophenyl)sulfonylanilino)propanoic acid
CID 50890896

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50895239) is 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is COc1ccc(Cl)cc1N(C(C)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is VYHTURLQJLRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O7S/c1-10(16(20)21)18(13-9-11(17)7-8-14(13)26-2)27(24,25)15-6-4-3-5-12(15)19(22)23/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 414.82 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50895239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).