N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide

C13H20N4O3S — CID 81273727

IUPACN'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
SMILESCc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C13H20N4O3S/c1-10-9-11(3-4-12(10)13(14)15-18)16-5-7-17(8-6-16)21(2,19)20/h3-4,9,18H,5-8H2,1-2H3,(H2,14,15)
InChIKeyYUHFIXKZMSBLEH-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.17
Rot. Bonds3

About N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide

N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide (PubChem CID 81273727) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
PubChem CID81273727
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide
SMILESCc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1/C(N)=N/O
InChIInChI=1S/C13H20N4O3S/c1-10-9-11(3-4-12(10)13(14)15-18)16-5-7-17(8-6-16)21(2,19)20/h3-4,9,18H,5-8H2,1-2H3,(H2,14,15)
InChIKeyYUHFIXKZMSBLEH-UHFFFAOYSA-N
XLogP0.17
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.17
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide (CID 81273727) is N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide is Cc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
The InChIKey is YUHFIXKZMSBLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-10-9-11(3-4-12(10)13(14)15-18)16-5-7-17(8-6-16)21(2,19)20/h3-4,9,18H,5-8H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide?
N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide has a molecular weight of 312.40 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 81273727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).