methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate

C14H20FNO4S — CID 102919416

IUPACmethyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H20FNO4S/c1-5-10(3)16(6-2)21(18,19)13-9-11(15)7-8-12(13)14(17)20-4/h7-10H,5-6H2,1-4H3
InChIKeyZZWOJZKBKVWZCG-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 102919416) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
PubChem CID102919416
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H20FNO4S/c1-5-10(3)16(6-2)21(18,19)13-9-11(15)7-8-12(13)14(17)20-4/h7-10H,5-6H2,1-4H3
InChIKeyZZWOJZKBKVWZCG-UHFFFAOYSA-N
XLogP2.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919539
methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 103833465
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 4-amino-2-[butan-2-yl(methyl)sulfamoyl]benzoate
CID 102930902
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
CID 103833570
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553

Frequently Asked Questions

What is the IUPAC name of methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate (CID 102919416) is methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate is CCC(C)N(CC)S(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is ZZWOJZKBKVWZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-5-10(3)16(6-2)21(18,19)13-9-11(15)7-8-12(13)14(17)20-4/h7-10H,5-6H2,1-4H3.
What are the key properties of methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 317.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 102919416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).