dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate

C28H21FN2O7S — CID 53329250

IUPACdimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3cc(OCc4ccc(C#N)cc4F)ccc3c2)c1
InChIInChI=1S/C28H21FN2O7S/c1-36-27(32)20-7-10-24(28(33)37-2)26(14-20)31-39(34,35)23-9-6-18-12-22(8-5-19(18)13-23)38-16-21-4-3-17(15-30)11-25(21)29/h3-14,31H,16H2,1-2H3
InChIKeyMOYRKVALRKBNHG-UHFFFAOYSA-N
MW548.55 g/mol
LogP4.80
Rot. Bonds8

About dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate

dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate (PubChem CID 53329250) has the molecular formula C28H21FN2O7S and a molecular weight of 548.55 g/mol. Its IUPAC name is dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
PubChem CID53329250
Molecular FormulaC28H21FN2O7S
Molecular Weight548.55 g/mol
Exact Mass548.11
IUPAC Namedimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3cc(OCc4ccc(C#N)cc4F)ccc3c2)c1
InChIInChI=1S/C28H21FN2O7S/c1-36-27(32)20-7-10-24(28(33)37-2)26(14-20)31-39(34,35)23-9-6-18-12-22(8-5-19(18)13-23)38-16-21-4-3-17(15-30)11-25(21)29/h3-14,31H,16H2,1-2H3
InChIKeyMOYRKVALRKBNHG-UHFFFAOYSA-N
XLogP4.80
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]terephthalic acid
CID 53329774
trans-(1R,2R)-2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 53329608
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
methyl 4-fluoro-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 33492766
dimethyl 2-[2-(4-fluorophenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518567
(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
CID 25138193
dimethyl 2-[2-(4-methoxyphenoxy)ethylsulfonylamino]benzene-1,4-dicarboxylate
CID 90518370
methyl 4-methoxy-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 3707700
dimethyl 2-[(3-acetamido-4-methoxyphenyl)sulfonylamino]benzene-1,4-dicarboxylate
CID 92510603
methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
CID 2992050

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate (CID 53329250) is dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc3cc(OCc4ccc(C#N)cc4F)ccc3c2)c1.
What is the InChIKey of dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?
The InChIKey is MOYRKVALRKBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O7S/c1-36-27(32)20-7-10-24(28(33)37-2)26(14-20)31-39(34,35)23-9-6-18-12-22(8-5-19(18)13-23)38-16-21-4-3-17(15-30)11-25(21)29/h3-14,31H,16H2,1-2H3.
What are the key properties of dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate has a molecular weight of 548.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 53329250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).