methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate

C12H17FN2O4S — CID 119972822

IUPACmethyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C12H17FN2O4S/c1-8(14)6-7-15-20(17,18)10-5-3-4-9(13)11(10)12(16)19-2/h3-5,8,15H,6-7,14H2,1-2H3
InChIKeySVZRHJZNCKXRLQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.63
Rot. Bonds6

About methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate

methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate (PubChem CID 119972822) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
PubChem CID119972822
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C12H17FN2O4S/c1-8(14)6-7-15-20(17,18)10-5-3-4-9(13)11(10)12(16)19-2/h3-5,8,15H,6-7,14H2,1-2H3
InChIKeySVZRHJZNCKXRLQ-UHFFFAOYSA-N
XLogP0.63
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
CID 99819169
methyl 2-fluoro-6-[2-(methylamino)propylsulfamoyl]benzoate
CID 120825283
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 119499471
methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
CID 119985420
methyl 2-(3-aminobutylsulfamoyl)-4-chlorobenzoate
CID 119972795
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide;hydrochloride
CID 119499470
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
CID 120708577
4-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540391
methyl 2-fluoro-6-(2-piperidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119979747
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate?
The IUPAC name of methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate (CID 119972822) is methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate.
What is the SMILES notation for methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate?
The canonical SMILES for methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)NCCC(C)N.
What is the InChIKey of methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate?
The InChIKey is SVZRHJZNCKXRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-8(14)6-7-15-20(17,18)10-5-3-4-9(13)11(10)12(16)19-2/h3-5,8,15H,6-7,14H2,1-2H3.
What are the key properties of methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate?
methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate has a molecular weight of 304.34 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate is sourced from PubChem (CID 119972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).