2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid

C13H12FNO4S — CID 847773

IUPAC2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHHJDKKJPDLKEDN-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.68
Rot. Bonds4

About 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid

2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid (PubChem CID 847773) has the molecular formula C13H12FNO4S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
PubChem CID847773
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHHJDKKJPDLKEDN-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-difluorophenyl)sulfonyl-methylamino]acetic acid
CID 43237883
2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid
CID 22662727
N,N-dimethyl-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
CID 115684021
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-[(3-amino-2,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 107343162
2-[[5-chloro-2-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 122101473
2-[(2,6-dichlorophenyl)sulfonyl-methylamino]acetic acid
CID 43091528
4-[methyl(naphthalen-1-ylsulfonyl)amino]butanoic acid
CID 115776536
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[(4-bromonaphthalen-1-yl)sulfonyl-[4-[(4-bromonaphthalen-1-yl)sulfonyl-(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 154998115
tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
N-benzyl-5-hydroxy-N-methylnaphthalene-1-sulfonamide
CID 10215206

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid (CID 847773) is 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is HHJDKKJPDLKEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid?
2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 297.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoronaphthalen-1-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 847773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).