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

C15H12BrClN2O6S — CID 50893387

IUPAC3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccc(Br)cc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrClN2O6S/c16-10-4-5-14(13(17)8-10)18(7-6-15(20)21)26(24,25)12-3-1-2-11(9-12)19(22)23/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyXAJGERZLQYAPFJ-UHFFFAOYSA-N
MW463.69 g/mol
LogP3.68
Rot. Bonds7

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

3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50893387) has the molecular formula C15H12BrClN2O6S and a molecular weight of 463.69 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50893387
Molecular FormulaC15H12BrClN2O6S
Molecular Weight463.69 g/mol
Exact Mass461.93
IUPAC Name3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
SMILESO=C(O)CCN(c1ccc(Br)cc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12BrClN2O6S/c16-10-4-5-14(13(17)8-10)18(7-6-15(20)21)26(24,25)12-3-1-2-11(9-12)19(22)23/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyXAJGERZLQYAPFJ-UHFFFAOYSA-N
XLogP3.68
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 53.68
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-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
3-(N-(4-bromophenyl)sulfonyl-2,6-dichloroanilino)propanoic acid
CID 50892425
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid (CID 50893387) is 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is O=C(O)CCN(c1ccc(Br)cc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is XAJGERZLQYAPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O6S/c16-10-4-5-14(13(17)8-10)18(7-6-15(20)21)26(24,25)12-3-1-2-11(9-12)19(22)23/h1-5,8-9H,6-7H2,(H,20,21).
What are the key properties of 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid?
3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 463.69 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-N-(3-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50893387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).