methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate

C14H21FN2O4S — CID 119991903

IUPACmethyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N(C)CC(C)(C)CN
InChIInChI=1S/C14H21FN2O4S/c1-14(2,8-16)9-17(3)22(19,20)11-7-5-6-10(15)12(11)13(18)21-4/h5-7H,8-9,16H2,1-4H3
InChIKeyZBXLBIGHQVILMG-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.22
Rot. Bonds6

About methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate

methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate (PubChem CID 119991903) has the molecular formula C14H21FN2O4S and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate
PubChem CID119991903
Molecular FormulaC14H21FN2O4S
Molecular Weight332.40 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N(C)CC(C)(C)CN
InChIInChI=1S/C14H21FN2O4S/c1-14(2,8-16)9-17(3)22(19,20)11-7-5-6-10(15)12(11)13(18)21-4/h5-7H,8-9,16H2,1-4H3
InChIKeyZBXLBIGHQVILMG-UHFFFAOYSA-N
XLogP1.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide
CID 120712222
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methylbenzenesulfonamide
CID 79652521
methyl 2-[3-aminopropyl(benzyl)sulfamoyl]-6-fluorobenzoate
CID 120664186
methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
CID 119985420
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethylbenzenesulfonamide;hydrochloride
CID 119991411
N-(3-amino-2,2-dimethylpropyl)-2-bromo-N-methylbenzenesulfonamide
CID 79652331
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-fluorobenzamide
CID 79652666
2-amino-3-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62058300
methyl 4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-2-methoxybenzoate;hydrochloride
CID 120712229
N-(3-amino-2,2-dimethylpropyl)-3-fluoro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712215
N-[5-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-2-fluorophenyl]acetamide
CID 119991889
methyl 2-fluoro-6-[2-(methylamino)propylsulfamoyl]benzoate
CID 120825283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate (CID 119991903) is methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)N(C)CC(C)(C)CN.
What is the InChIKey of methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate?
The InChIKey is ZBXLBIGHQVILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O4S/c1-14(2,8-16)9-17(3)22(19,20)11-7-5-6-10(15)12(11)13(18)21-4/h5-7H,8-9,16H2,1-4H3.
What are the key properties of methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate?
methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate has a molecular weight of 332.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate is sourced from PubChem (CID 119991903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).