3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide

C12H18N2O3S — CID 158662021

IUPAC3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide
SMILESCc1ccc(S(=O)(=O)N=C(N)CC(C)(C)O)cc1
InChIInChI=1S/C12H18N2O3S/c1-9-4-6-10(7-5-9)18(16,17)14-11(13)8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H2,13,14)
InChIKeyZICDJLKKYZANAO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.20
Rot. Bonds4

About 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide

3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide (PubChem CID 158662021) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide
PubChem CID158662021
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide
SMILESCc1ccc(S(=O)(=O)N=C(N)CC(C)(C)O)cc1
InChIInChI=1S/C12H18N2O3S/c1-9-4-6-10(7-5-9)18(16,17)14-11(13)8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H2,13,14)
InChIKeyZICDJLKKYZANAO-UHFFFAOYSA-N
XLogP1.20
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
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

2,2-dimethyl-N'-(4-methylphenyl)sulfonylpropanimidamide
CID 73166022
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
(3Z)-3-amino-N-(2-methylphenyl)-3-(4-methylphenyl)sulfonyliminopropanamide
CID 177455956
1-(dihydroxyamino)-2-(4-methylphenyl)sulfonylguanidine
CID 4610108
[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl] methanimidothioate
CID 143880078
2,2,2-trifluoro-N-(4-methylphenyl)sulfonylethanimidoyl chloride
CID 71380234
N'-(4-methylphenyl)sulfonylpyrazine-2-carboximidamide
CID 170856051
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
5-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carbothioamide
CID 135475646
1-methyl-2-(4-methylphenyl)sulfonyl-1-phenylguanidine
CID 67176300
N'-hydroxy-2-(4-methylphenyl)sulfonylethanimidamide
CID 2794668
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide?
The IUPAC name of 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide (CID 158662021) is 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide?
The canonical SMILES for 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide is Cc1ccc(S(=O)(=O)N=C(N)CC(C)(C)O)cc1.
What is the InChIKey of 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide?
The InChIKey is ZICDJLKKYZANAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-4-6-10(7-5-9)18(16,17)14-11(13)8-12(2,3)15/h4-7,15H,8H2,1-3H3,(H2,13,14).
What are the key properties of 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide?
3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide has a molecular weight of 270.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N'-(4-methylphenyl)sulfonylbutanimidamide is sourced from PubChem (CID 158662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).