[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid

C18H17BrNO5PS — CID 59533955

IUPAC[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
SMILESCc1cc(Br)cc(S(=O)(=O)N(CP(=O)(O)O)c2cccc3ccccc23)c1
InChIInChI=1S/C18H17BrNO5PS/c1-13-9-15(19)11-16(10-13)27(24,25)20(12-26(21,22)23)18-8-4-6-14-5-2-3-7-17(14)18/h2-11H,12H2,1H3,(H2,21,22,23)
InChIKeyVKUAXWFNKKUZCQ-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.24
Rot. Bonds5

About [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid

[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid (PubChem CID 59533955) has the molecular formula C18H17BrNO5PS and a molecular weight of 470.28 g/mol. Its IUPAC name is [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid.

Molecular Properties

Compound Name[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
PubChem CID59533955
Molecular FormulaC18H17BrNO5PS
Molecular Weight470.28 g/mol
Exact Mass468.97
IUPAC Name[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
SMILESCc1cc(Br)cc(S(=O)(=O)N(CP(=O)(O)O)c2cccc3ccccc23)c1
InChIInChI=1S/C18H17BrNO5PS/c1-13-9-15(19)11-16(10-13)27(24,25)20(12-26(21,22)23)18-8-4-6-14-5-2-3-7-17(14)18/h2-11H,12H2,1H3,(H2,21,22,23)
InChIKeyVKUAXWFNKKUZCQ-UHFFFAOYSA-N
XLogP4.24
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3-bromo-5-chlorophenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid
CID 59534098
[methyl(naphthalen-1-yl)amino]methylphosphonic acid
CID 19024142
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
4-acetyl-N-ethyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3781251
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 6971071
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 1317383
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
1-(3-bromo-5-methylphenyl)naphthalene
CID 155180457
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-naphthalen-1-ylbenzenesulfonamide
CID 3346983
N-(3-bromo-5-methylphenyl)sulfonyl-2-naphthalen-2-yloxyacetamide
CID 155554098
N-(2-hydrazinyl-2-oxoethyl)-N-naphthalen-1-ylmethanesulfonamide
CID 50895807

Frequently Asked Questions

What is the IUPAC name of [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The IUPAC name of [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid (CID 59533955) is [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid.
What is the SMILES notation for [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The canonical SMILES for [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid is Cc1cc(Br)cc(S(=O)(=O)N(CP(=O)(O)O)c2cccc3ccccc23)c1.
What is the InChIKey of [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
The InChIKey is VKUAXWFNKKUZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrNO5PS/c1-13-9-15(19)11-16(10-13)27(24,25)20(12-26(21,22)23)18-8-4-6-14-5-2-3-7-17(14)18/h2-11H,12H2,1H3,(H2,21,22,23).
What are the key properties of [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid?
[(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid has a molecular weight of 470.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromo-5-methylphenyl)sulfonyl-naphthalen-1-ylamino]methylphosphonic acid is sourced from PubChem (CID 59533955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).