N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide

C23H31N3O2S — CID 111725107

IUPACN'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C23H31N3O2S/c1-2-24-23(25-15-9-17-29(27,28)22-12-7-4-8-13-22)26-16-14-21(19-26)18-20-10-5-3-6-11-20/h3-8,10-13,21H,2,9,14-19H2,1H3,(H,24,25)
InChIKeyNPVRZCUBNXDXGM-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.38
Rot. Bonds8

About N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide

N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 111725107) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
PubChem CID111725107
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C23H31N3O2S/c1-2-24-23(25-15-9-17-29(27,28)22-12-7-4-8-13-22)26-16-14-21(19-26)18-20-10-5-3-6-11-20/h3-8,10-13,21H,2,9,14-19H2,1H3,(H,24,25)
InChIKeyNPVRZCUBNXDXGM-UHFFFAOYSA-N
XLogP3.38
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111527155
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
N'-[3-(benzenesulfonyl)propyl]-4-benzyl-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110959708
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide (CID 111725107) is N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is NPVRZCUBNXDXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-2-24-23(25-15-9-17-29(27,28)22-12-7-4-8-13-22)26-16-14-21(19-26)18-20-10-5-3-6-11-20/h3-8,10-13,21H,2,9,14-19H2,1H3,(H,24,25).
What are the key properties of N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide?
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 413.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).