methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate

C16H16FNO4S — CID 169372761

IUPACmethyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(C)c(F)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16FNO4S/c1-10-4-6-12(7-5-10)23(20,21)18-15-9-14(17)11(2)8-13(15)16(19)22-3/h4-9,18H,1-3H3
InChIKeyADNVYJRUDTXZRS-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate

methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 169372761) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID169372761
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(C)c(F)cc1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16FNO4S/c1-10-4-6-12(7-5-10)23(20,21)18-15-9-14(17)11(2)8-13(15)16(19)22-3/h4-9,18H,1-3H3
InChIKeyADNVYJRUDTXZRS-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
methyl 4,5-difluoro-2-[(3-fluoro-5-methylphenyl)sulfonylamino]benzoate
CID 139007459
methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 118497707
methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3486727
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
CID 142768643
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate (CID 169372761) is methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(C)c(F)cc1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is ADNVYJRUDTXZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10-4-6-12(7-5-10)23(20,21)18-15-9-14(17)11(2)8-13(15)16(19)22-3/h4-9,18H,1-3H3.
What are the key properties of methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate?
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 337.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 169372761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).