methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate

C15H23FN2O4S — CID 119985420

IUPACmethyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C15H23FN2O4S/c1-10(2)8-15(3,9-17)18-23(20,21)12-7-5-6-11(16)13(12)14(19)22-4/h5-7,10,18H,8-9,17H2,1-4H3
InChIKeyHXXBEXNCEVQMKB-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.65
Rot. Bonds7

About methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate

methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate (PubChem CID 119985420) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
PubChem CID119985420
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C15H23FN2O4S/c1-10(2)8-15(3,9-17)18-23(20,21)12-7-5-6-11(16)13(12)14(19)22-4/h5-7,10,18H,8-9,17H2,1-4H3
InChIKeyHXXBEXNCEVQMKB-UHFFFAOYSA-N
XLogP1.65
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluorobenzenesulfonamide
CID 119985170
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 119985196
methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
CID 119972822
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119985312
dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119985198
methyl 2-fluoro-6-[2-(methylamino)propylsulfamoyl]benzoate
CID 120825283
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]furan-2-carboxylate;hydrochloride
CID 119985233
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromobenzenesulfonamide;hydrochloride
CID 119985372
methyl 2-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]-6-fluorobenzoate
CID 119991903
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 119985415
N-(1-amino-2,4-dimethylpentan-2-yl)benzenesulfonamide;hydrochloride
CID 84591010
N-(1-amino-2,4-dimethylpentan-2-yl)-5-chloro-2-methoxybenzenesulfonamide
CID 120710993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate (CID 119985420) is methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)NC(C)(CN)CC(C)C.
What is the InChIKey of methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate?
The InChIKey is HXXBEXNCEVQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O4S/c1-10(2)8-15(3,9-17)18-23(20,21)12-7-5-6-11(16)13(12)14(19)22-4/h5-7,10,18H,8-9,17H2,1-4H3.
What are the key properties of methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate?
methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate has a molecular weight of 346.42 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate is sourced from PubChem (CID 119985420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).