methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate

C16H16FNO7S2 — CID 154759582

IUPACmethyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)CCO)cc1F
InChIInChI=1S/C16H16FNO7S2/c1-25-16(20)12-4-2-3-5-15(12)27(23,24)18-14-7-6-11(10-13(14)17)26(21,22)9-8-19/h2-7,10,18-19H,8-9H2,1H3
InChIKeyPDGQNJWOYLAWFH-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate

methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate (PubChem CID 154759582) has the molecular formula C16H16FNO7S2 and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate
PubChem CID154759582
Molecular FormulaC16H16FNO7S2
Molecular Weight417.44 g/mol
Exact Mass417.04
IUPAC Namemethyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)CCO)cc1F
InChIInChI=1S/C16H16FNO7S2/c1-25-16(20)12-4-2-3-5-15(12)27(23,24)18-14-7-6-11(10-13(14)17)26(21,22)9-8-19/h2-7,10,18-19H,8-9H2,1H3
InChIKeyPDGQNJWOYLAWFH-UHFFFAOYSA-N
XLogP1.18
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(2-bromo-4-fluorophenyl)sulfamoyl]benzoate
CID 3831628
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
methyl 2-[[5-(hydroxymethyl)-2-methylphenyl]sulfamoyl]benzoate
CID 3685003
methyl 2-[(4-iodo-2-methylphenyl)sulfamoyl]benzoate
CID 5102720
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 5-bromo-2-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoate
CID 51557872
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773
methyl 2-[(2-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 2480010
methyl 2-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 7939248
methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate
CID 86957052

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate (CID 154759582) is methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)CCO)cc1F.
What is the InChIKey of methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate?
The InChIKey is PDGQNJWOYLAWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO7S2/c1-25-16(20)12-4-2-3-5-15(12)27(23,24)18-14-7-6-11(10-13(14)17)26(21,22)9-8-19/h2-7,10,18-19H,8-9H2,1H3.
What are the key properties of methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate?
methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate has a molecular weight of 417.44 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-fluoro-4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 154759582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).