2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C15H12Cl2N2O6S — CID 50892498

IUPAC2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N2O6S/c1-9(15(20)21)18(12-7-10(16)6-11(17)8-12)26(24,25)14-5-3-2-4-13(14)19(22)23/h2-9H,1H3,(H,20,21)
InChIKeyPAHXBLDFRMNOME-UHFFFAOYSA-N
MW419.24 g/mol
LogP3.57
Rot. Bonds6

About 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50892498) has the molecular formula C15H12Cl2N2O6S and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50892498
Molecular FormulaC15H12Cl2N2O6S
Molecular Weight419.24 g/mol
Exact Mass417.98
IUPAC Name2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12Cl2N2O6S/c1-9(15(20)21)18(12-7-10(16)6-11(17)8-12)26(24,25)14-5-3-2-4-13(14)19(22)23/h2-9H,1H3,(H,20,21)
InChIKeyPAHXBLDFRMNOME-UHFFFAOYSA-N
XLogP3.57
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.57
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

2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891180
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
2-[(4-chlorophenyl)sulfonyl-naphthalen-2-ylamino]propanoic acid
CID 50894055
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50892498) is 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is CC(C(=O)O)N(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is PAHXBLDFRMNOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O6S/c1-9(15(20)21)18(12-7-10(16)6-11(17)8-12)26(24,25)14-5-3-2-4-13(14)19(22)23/h2-9H,1H3,(H,20,21).
What are the key properties of 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 419.24 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50892498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).