N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide

C23H30N4O2S — CID 111723309

IUPACN'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H30N4O2S/c1-2-24-23(27-15-14-20(17-27)19-6-4-3-5-7-19)25-16-18-8-12-22(13-9-18)30(28,29)26-21-10-11-21/h3-9,12-13,20-21,26H,2,10-11,14-17H2,1H3,(H,24,25)
InChIKeyBJDIKWMUCLRQLT-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.08
Rot. Bonds7

About N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide

N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723309) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723309
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H30N4O2S/c1-2-24-23(27-15-14-20(17-27)19-6-4-3-5-7-19)25-16-18-8-12-22(13-9-18)30(28,29)26-21-10-11-21/h3-9,12-13,20-21,26H,2,10-11,14-17H2,1H3,(H,24,25)
InChIKeyBJDIKWMUCLRQLT-UHFFFAOYSA-N
XLogP3.08
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723614
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723019
N'-[(4-cyanophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723386
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723813
N-ethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723786
3-benzyl-N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724522
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111742161
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide (CID 111723309) is N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is BJDIKWMUCLRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-2-24-23(27-15-14-20(17-27)19-6-4-3-5-7-19)25-16-18-8-12-22(13-9-18)30(28,29)26-21-10-11-21/h3-9,12-13,20-21,26H,2,10-11,14-17H2,1H3,(H,24,25).
What are the key properties of N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide?
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 426.59 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).