3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C15H13ClN2O6S — CID 50890349

IUPAC3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O6S/c16-11-5-7-12(8-6-11)17(10-9-15(19)20)25(23,24)14-4-2-1-3-13(14)18(21)22/h1-8H,9-10H2,(H,19,20)
InChIKeyHJMSGQGCAWMJDG-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.92
Rot. Bonds7

About 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50890349) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50890349
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O6S/c16-11-5-7-12(8-6-11)17(10-9-15(19)20)25(23,24)14-4-2-1-3-13(14)18(21)22/h1-8H,9-10H2,(H,19,20)
InChIKeyHJMSGQGCAWMJDG-UHFFFAOYSA-N
XLogP2.92
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345091
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
2-(4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 50890619
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50890349) is 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is O=C(O)CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is HJMSGQGCAWMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c16-11-5-7-12(8-6-11)17(10-9-15(19)20)25(23,24)14-4-2-1-3-13(14)18(21)22/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 384.80 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50890349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).