methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate

C14H18FNO4S — CID 102919539

IUPACmethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWCKKADICDAOXGI-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.03
Rot. Bonds6

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

methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 102919539) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
PubChem CID102919539
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWCKKADICDAOXGI-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-N-ethyl-2-(ethylaminomethyl)-5-fluorobenzenesulfonamide
CID 102920810
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
2-amino-N-(cyclopropylmethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63955321
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
2-amino-N-(cyclobutylmethyl)-N-ethyl-5-fluorobenzenesulfonamide
CID 107397005
methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
CID 102931206
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
CID 102919619
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
methyl 2-[2-aminoethyl(2-phenylethyl)sulfamoyl]-4-fluorobenzoate
CID 120895887
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate (CID 102919539) is methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate is CCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is WCKKADICDAOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 102919539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).