N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H33IN4O4S — CID 111302252

IUPACN-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H32N4O4S.HI/c1-22-21(23-10-6-16-30(27,28)17-18-7-3-2-4-8-18)25-13-11-24(12-14-25)20(26)19-9-5-15-29-19;/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,23);1H
InChIKeyOCMSGDNHGOPEPN-UHFFFAOYSA-N
MW564.49 g/mol
LogP1.51
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302252) has the molecular formula C21H33IN4O4S and a molecular weight of 564.49 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111302252
Molecular FormulaC21H33IN4O4S
Molecular Weight564.49 g/mol
Exact Mass564.13
IUPAC NameN-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H32N4O4S.HI/c1-22-21(23-10-6-16-30(27,28)17-18-7-3-2-4-8-18)25-13-11-24(12-14-25)20(26)19-9-5-15-29-19;/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,23);1H
InChIKeyOCMSGDNHGOPEPN-UHFFFAOYSA-N
XLogP1.51
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N'-methyl-N-(2-methylsulfonylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301589
N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119161308
N-[3-(4-methoxyphenyl)propyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301050
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300750
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300796
N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302726
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N'-methyl-N-(2-naphthalen-1-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301891

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302252) is N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCS(=O)(=O)Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OCMSGDNHGOPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S.HI/c1-22-21(23-10-6-16-30(27,28)17-18-7-3-2-4-8-18)25-13-11-24(12-14-25)20(26)19-9-5-15-29-19;/h2-4,7-8,19H,5-6,9-17H2,1H3,(H,22,23);1H.
What are the key properties of N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 564.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).