2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid

C26H17FN2O7S — CID 53329774

IUPAC2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4cc(C(=O)O)ccc4C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C26H17FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-12-18(25(30)31)5-8-22(24)26(32)33/h1-12,29H,14H2,(H,30,31)(H,32,33)
InChIKeyWNJCELVSXOBHDL-UHFFFAOYSA-N
MW520.49 g/mol
LogP4.63
Rot. Bonds8

About 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid

2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid (PubChem CID 53329774) has the molecular formula C26H17FN2O7S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid.

Molecular Properties

Compound Name2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid
PubChem CID53329774
Molecular FormulaC26H17FN2O7S
Molecular Weight520.49 g/mol
Exact Mass520.07
IUPAC Name2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid
SMILESN#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4cc(C(=O)O)ccc4C(=O)O)ccc3c2)c(F)c1
InChIInChI=1S/C26H17FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-12-18(25(30)31)5-8-22(24)26(32)33/h1-12,29H,14H2,(H,30,31)(H,32,33)
InChIKeyWNJCELVSXOBHDL-UHFFFAOYSA-N
XLogP4.63
TPSA153.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
CID 53329250
trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 53329608
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[(4-cyanophenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 51135610
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653
5-(3-carboxyphenoxy)-2-[(4-cyanophenyl)sulfonylamino]benzoic acid
CID 71067312
3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 54083461
(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
CID 25138193
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid?
The IUPAC name of 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid (CID 53329774) is 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid.
What is the SMILES notation for 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid?
The canonical SMILES for 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid is N#Cc1ccc(COc2ccc3cc(S(=O)(=O)Nc4cc(C(=O)O)ccc4C(=O)O)ccc3c2)c(F)c1.
What is the InChIKey of 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid?
The InChIKey is WNJCELVSXOBHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O7S/c27-23-9-15(13-28)1-2-19(23)14-36-20-6-3-17-11-21(7-4-16(17)10-20)37(34,35)29-24-12-18(25(30)31)5-8-22(24)26(32)33/h1-12,29H,14H2,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid?
2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid has a molecular weight of 520.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid is sourced from PubChem (CID 53329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).