2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide

C13H20FN3O2S — CID 103521962

IUPAC2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)7-8-20(18,19)17-10-6-4-5-9(14)11(10)12(15)16/h4-6,17H,7-8H2,1-3H3,(H3,15,16)
InChIKeyLFFRDDHLGNMCHB-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.29
Rot. Bonds5

About 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide

2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide (PubChem CID 103521962) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide
PubChem CID103521962
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C13H20FN3O2S/c1-13(2,3)7-8-20(18,19)17-10-6-4-5-9(14)11(10)12(15)16/h4-6,17H,7-8H2,1-3H3,(H3,15,16)
InChIKeyLFFRDDHLGNMCHB-UHFFFAOYSA-N
XLogP2.29
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4,4,4-trifluorobutylsulfonylamino)benzenecarboximidamide
CID 107806229
ethyl N-[(2-carbamimidoyl-3-fluorophenyl)sulfamoyl]carbamate
CID 114467334
2-methyl-6-(sulfamoylamino)benzenecarboximidamide
CID 107806238
2-(benzylamino)-6-fluorobenzenecarboximidamide
CID 82253404
N-(2-iodophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727880
2-(dimethylsulfamoylamino)-6-methylbenzenecarboximidamide
CID 107806235
2-[(3-fluorophenyl)sulfonylamino]-6-methylbenzenecarboximidamide
CID 107806205
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
2-fluoro-N'-hydroxy-6-(2-propan-2-yloxyethylsulfonylamino)benzenecarboximidamide
CID 79593088
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
2-fluoro-6-(3-morpholin-4-ylpropylamino)benzenecarboximidamide
CID 82253738
N-(6-fluoro-2-pyridinyl)-3,3-dimethylbutane-1-sulfonamide
CID 103522016

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide?
The IUPAC name of 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide (CID 103521962) is 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide?
The canonical SMILES for 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide is [H]/N=C(\N)c1c(F)cccc1NS(=O)(=O)CCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide?
The InChIKey is LFFRDDHLGNMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-13(2,3)7-8-20(18,19)17-10-6-4-5-9(14)11(10)12(15)16/h4-6,17H,7-8H2,1-3H3,(H3,15,16).
What are the key properties of 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide?
2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide has a molecular weight of 301.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfonylamino)-6-fluorobenzenecarboximidamide is sourced from PubChem (CID 103521962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).