(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C15H24IN3O3S — CID 111550027

IUPAC(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H23N3O3S.HI/c1-2-16-15(18-10-8-13(19)12-18)17-9-11-22(20,21)14-6-4-3-5-7-14;/h3-7,13,19H,2,8-12H2,1H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyIQTGTIPBFYUHIH-BTQNPOSSSA-N
MW453.35 g/mol
LogP1.11
Rot. Bonds5

About (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550027) has the molecular formula C15H24IN3O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550027
Molecular FormulaC15H24IN3O3S
Molecular Weight453.35 g/mol
Exact Mass453.06
IUPAC Name(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H23N3O3S.HI/c1-2-16-15(18-10-8-13(19)12-18)17-9-11-22(20,21)14-6-4-3-5-7-14;/h3-7,13,19H,2,8-12H2,1H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyIQTGTIPBFYUHIH-BTQNPOSSSA-N
XLogP1.11
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 51.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N'-[2-(benzenesulfonyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956071
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480604
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550027) is (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IQTGTIPBFYUHIH-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H23N3O3S.HI/c1-2-16-15(18-10-8-13(19)12-18)17-9-11-22(20,21)14-6-4-3-5-7-14;/h3-7,13,19H,2,8-12H2,1H3,(H,16,17);1H/t13-;/m1./s1.
What are the key properties of (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).