N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C21H32N4O4S — CID 111300769

IUPACN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N4O4S/c1-2-22-21(23-11-7-17-30(27,28)18-8-4-3-5-9-18)25-14-12-24(13-15-25)20(26)19-10-6-16-29-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,22,23)
InChIKeySRBNQPNRFBDHTF-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.14
Rot. Bonds7

About N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300769) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300769
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC NameN'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H32N4O4S/c1-2-22-21(23-11-7-17-30(27,28)18-8-4-3-5-9-18)25-14-12-24(13-15-25)20(26)19-10-6-16-29-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,22,23)
InChIKeySRBNQPNRFBDHTF-UHFFFAOYSA-N
XLogP1.14
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.14
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'}

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Related Compounds

N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300516
2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
CID 111301625
N-ethyl-4-(oxolane-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111302930
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959708

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300769) is N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is SRBNQPNRFBDHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-2-22-21(23-11-7-17-30(27,28)18-8-4-3-5-9-18)25-14-12-24(13-15-25)20(26)19-10-6-16-29-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,22,23).
What are the key properties of N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 436.58 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).