methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate

C12H15F2NO5S — CID 103836778

IUPACmethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C12H15F2NO5S/c1-7-3-4-8(12(17)20-2)5-10(7)21(18,19)15-6-9(16)11(13)14/h3-5,9,11,15-16H,6H2,1-2H3
InChIKeyLLFWKASNAAIHLZ-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.69
Rot. Bonds6

About methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate

methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate (PubChem CID 103836778) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
PubChem CID103836778
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Namemethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C12H15F2NO5S/c1-7-3-4-8(12(17)20-2)5-10(7)21(18,19)15-6-9(16)11(13)14/h3-5,9,11,15-16H,6H2,1-2H3
InChIKeyLLFWKASNAAIHLZ-UHFFFAOYSA-N
XLogP0.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
methyl 3-[2-(diethylamino)propylsulfamoyl]-4-methylbenzoate
CID 42960032
methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]benzoate
CID 103836933
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
CID 100515423
5-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 103836901
N-(3,3-difluoro-2-hydroxypropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 103836926
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate (CID 103836778) is methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCC(O)C(F)F)c1.
What is the InChIKey of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is LLFWKASNAAIHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-7-3-4-8(12(17)20-2)5-10(7)21(18,19)15-6-9(16)11(13)14/h3-5,9,11,15-16H,6H2,1-2H3.
What are the key properties of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate?
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 323.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 103836778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).