dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

C16H14FNO6S — CID 1050459

IUPACdimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14FNO6S/c1-23-15(19)10-7-11(16(20)24-2)9-13(8-10)18-25(21,22)14-5-3-12(17)4-6-14/h3-9,18H,1-2H3
InChIKeyGFYPTWTYMKMOAL-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.20
Rot. Bonds5

About dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 1050459) has the molecular formula C16H14FNO6S and a molecular weight of 367.35 g/mol. Its IUPAC name is dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID1050459
Molecular FormulaC16H14FNO6S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Namedimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C16H14FNO6S/c1-23-15(19)10-7-11(16(20)24-2)9-13(8-10)18-25(21,22)14-5-3-12(17)4-6-14/h3-9,18H,1-2H3
InChIKeyGFYPTWTYMKMOAL-UHFFFAOYSA-N
XLogP2.20
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
CID 42484012
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
CID 42246473
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
CID 42170807
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
CID 25040685
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 1050459) is dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is GFYPTWTYMKMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO6S/c1-23-15(19)10-7-11(16(20)24-2)9-13(8-10)18-25(21,22)14-5-3-12(17)4-6-14/h3-9,18H,1-2H3.
What are the key properties of dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 367.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1050459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).