4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide

C12H16F3N3O2S — CID 65483393

IUPAC4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NS(=O)(=O)CC(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-7(2)6-21(19,20)18-8-3-4-9(11(16)17)10(5-8)12(13,14)15/h3-5,7,18H,6H2,1-2H3,(H3,16,17)
InChIKeyNVYHMOOVIMFFIM-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.39
Rot. Bonds5

About 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide

4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 65483393) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID65483393
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NS(=O)(=O)CC(C)C)cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-7(2)6-21(19,20)18-8-3-4-9(11(16)17)10(5-8)12(13,14)15/h3-5,7,18H,6H2,1-2H3,(H3,16,17)
InChIKeyNVYHMOOVIMFFIM-UHFFFAOYSA-N
XLogP2.39
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.39
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

4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
4-(dimethylsulfamoylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 65483976
4-(methylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 62200669
3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79162710
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-methylpropane-1-sulfonamide
CID 79041071
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 43138698
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 43320980
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarboximidamide
CID 102781481
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide (CID 65483393) is 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(NS(=O)(=O)CC(C)C)cc1C(F)(F)F.
What is the InChIKey of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is NVYHMOOVIMFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-7(2)6-21(19,20)18-8-3-4-9(11(16)17)10(5-8)12(13,14)15/h3-5,7,18H,6H2,1-2H3,(H3,16,17).
What are the key properties of 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide?
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 323.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 65483393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).