2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide

C17H22N4O2S — CID 90831382

IUPAC2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)/C(N)=N/Cc1ccccn1
InChIInChI=1S/C17H22N4O2S/c1-13(2)16(17(18)20-12-14-8-6-7-11-19-14)21-24(22,23)15-9-4-3-5-10-15/h3-11,13,16,21H,12H2,1-2H3,(H2,18,20)
InChIKeyDCXYROYRFIMPMJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.94
Rot. Bonds7

About 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide

2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide (PubChem CID 90831382) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
PubChem CID90831382
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)/C(N)=N/Cc1ccccn1
InChIInChI=1S/C17H22N4O2S/c1-13(2)16(17(18)20-12-14-8-6-7-11-19-14)21-24(22,23)15-9-4-3-5-10-15/h3-11,13,16,21H,12H2,1-2H3,(H2,18,20)
InChIKeyDCXYROYRFIMPMJ-UHFFFAOYSA-N
XLogP1.94
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzenesulfonamido)-N'-hydroxy-3-methylbutanimidamide
CID 77038656
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
CID 142134361
2-(pyridin-2-ylmethyl)guanidine;sulfuric acid
CID 13371455
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
3-methyl-2-(pyridin-2-ylmethylamino)butanamide
CID 67707485
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine
CID 62362398
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110912092
1-amino-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 86736541
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide?
The IUPAC name of 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide (CID 90831382) is 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide.
What is the SMILES notation for 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide?
The canonical SMILES for 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide is CC(C)C(NS(=O)(=O)c1ccccc1)/C(N)=N/Cc1ccccn1.
What is the InChIKey of 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide?
The InChIKey is DCXYROYRFIMPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13(2)16(17(18)20-12-14-8-6-7-11-19-14)21-24(22,23)15-9-4-3-5-10-15/h3-11,13,16,21H,12H2,1-2H3,(H2,18,20).
What are the key properties of 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide?
2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide has a molecular weight of 346.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-methyl-N'-(pyridin-2-ylmethyl)butanimidamide is sourced from PubChem (CID 90831382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).