2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate

C12H18N2O4S — CID 129391102

IUPAC2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)8-18-19(16,17)10-6-4-9(5-7-10)11(13)14-15/h4-7,15H,8H2,1-3H3,(H2,13,14)
InChIKeyOSHYWCZLVIHBEF-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.53
Rot. Bonds4

About 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate

2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate (PubChem CID 129391102) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
PubChem CID129391102
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate
SMILESCC(C)(C)COS(=O)(=O)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C12H18N2O4S/c1-12(2,3)8-18-19(16,17)10-6-4-9(5-7-10)11(13)14-15/h4-7,15H,8H2,1-3H3,(H2,13,14)
InChIKeyOSHYWCZLVIHBEF-UHFFFAOYSA-N
XLogP1.53
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(methylsulfamoyl)benzenecarboximidamide
CID 87540671
N'-hydroxy-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 43128315
N'-hydroxy-4-(trifluoromethylsulfonimidoyl)benzenecarboximidamide
CID 152776148
2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
CID 18731090
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
N'-hydroxy-4-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 46951796
4-cyclopentylsulfonyl-N'-hydroxybenzenecarboximidamide
CID 82501901
4-[2-(dimethylamino)-2-methylpropoxy]-N'-hydroxybenzenecarboximidamide
CID 79679480
N'-hydroxy-4-(2-pentylsulfanylethylsulfonyl)benzenecarboximidamide
CID 107749850
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate (CID 129391102) is 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate is CC(C)(C)COS(=O)(=O)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate?
The InChIKey is OSHYWCZLVIHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)8-18-19(16,17)10-6-4-9(5-7-10)11(13)14-15/h4-7,15H,8H2,1-3H3,(H2,13,14).
What are the key properties of 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate?
2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate has a molecular weight of 286.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(N'-hydroxycarbamimidoyl)benzenesulfonate is sourced from PubChem (CID 129391102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).