2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate

C13H17F2NO4S — CID 103286218

IUPAC2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate
SMILESCCCC(C)COC(=O)c1c(F)ccc(S(N)(=O)=O)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-4-8(2)7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyIQXHDNVKJYJCTJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.21
Rot. Bonds6

About 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate

2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate (PubChem CID 103286218) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate
PubChem CID103286218
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate
SMILESCCCC(C)COC(=O)c1c(F)ccc(S(N)(=O)=O)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-4-8(2)7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19)
InChIKeyIQXHDNVKJYJCTJ-UHFFFAOYSA-N
XLogP2.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentyl 4-amino-2,6-difluorobenzoate
CID 114217298
2,6-difluoro-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 65387884
N-butan-2-yl-2,6-difluoro-N-methyl-3-sulfamoylbenzamide
CID 63374555
2,6-difluoro-N-methyl-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 63932441
2-amino-4-(2-methylpentoxy)benzenesulfonamide
CID 103282924
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945
N-cyclopropyl-2,6-difluoro-N-propyl-3-sulfamoylbenzamide
CID 63374918
2-methylpentyl carbonofluoridate
CID 175528242
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate?
The IUPAC name of 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate (CID 103286218) is 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate.
What is the SMILES notation for 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate?
The canonical SMILES for 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate is CCCC(C)COC(=O)c1c(F)ccc(S(N)(=O)=O)c1F.
What is the InChIKey of 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate?
The InChIKey is IQXHDNVKJYJCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-4-8(2)7-20-13(17)11-9(14)5-6-10(12(11)15)21(16,18)19/h5-6,8H,3-4,7H2,1-2H3,(H2,16,18,19).
What are the key properties of 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate?
2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate has a molecular weight of 321.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2,6-difluoro-3-sulfamoylbenzoate is sourced from PubChem (CID 103286218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).