N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide

C13H28N4O3S — CID 77008665

IUPACN'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide
SMILESCC(C)CCS(=O)(=O)N1CCN(C(C)(C)C(N)=NO)CC1
InChIInChI=1S/C13H28N4O3S/c1-11(2)5-10-21(19,20)17-8-6-16(7-9-17)13(3,4)12(14)15-18/h11,18H,5-10H2,1-4H3,(H2,14,15)
InChIKeyMEFVIVRCSBJTDV-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.50
Rot. Bonds6

About N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide

N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide (PubChem CID 77008665) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide
PubChem CID77008665
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC NameN'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide
SMILESCC(C)CCS(=O)(=O)N1CCN(C(C)(C)C(N)=NO)CC1
InChIInChI=1S/C13H28N4O3S/c1-11(2)5-10-21(19,20)17-8-6-16(7-9-17)13(3,4)12(14)15-18/h11,18H,5-10H2,1-4H3,(H2,14,15)
InChIKeyMEFVIVRCSBJTDV-UHFFFAOYSA-N
XLogP0.50
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.50
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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Related Compounds

CID 77012662
CID 77012662
CID 55202948
CID 55202948
CID 55203110
CID 55203110
CID 55203139
CID 55203139
CID 55203331
CID 55203331
CID 55203523
CID 55203523
CID 64405659
CID 64405659
CID 64405660
CID 64405660
CID 64406078
CID 64406078
CID 64407127
CID 64407127
CID 64407333
CID 64407333
CID 64408019
CID 64408019

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide (CID 77008665) is N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide is CC(C)CCS(=O)(=O)N1CCN(C(C)(C)C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide?
The InChIKey is MEFVIVRCSBJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-11(2)5-10-21(19,20)17-8-6-16(7-9-17)13(3,4)12(14)15-18/h11,18H,5-10H2,1-4H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide has a molecular weight of 320.46 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-[4-(3-methylbutylsulfonyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 77008665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).