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

C22H28N4O2S — CID 111723019

IUPACN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H28N4O2S/c1-23-22(26-14-13-19(16-26)18-5-3-2-4-6-18)24-15-17-7-11-21(12-8-17)29(27,28)25-20-9-10-20/h2-8,11-12,19-20,25H,9-10,13-16H2,1H3,(H,23,24)
InChIKeyBCWNXQUQQZPJIF-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.69
Rot. Bonds6

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

N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide (PubChem CID 111723019) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
PubChem CID111723019
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H28N4O2S/c1-23-22(26-14-13-19(16-26)18-5-3-2-4-6-18)24-15-17-7-11-21(12-8-17)29(27,28)25-20-9-10-20/h2-8,11-12,19-20,25H,9-10,13-16H2,1H3,(H,23,24)
InChIKeyBCWNXQUQQZPJIF-UHFFFAOYSA-N
XLogP2.69
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.69
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'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722898
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
N'-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723309
4-benzylidene-N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414242
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-cyclopropyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722895
N'-methyl-3-phenyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724138
N'-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723687
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
N-[(3-fluorophenyl)methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723418
N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724339
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide (CID 111723019) is N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
The InChIKey is BCWNXQUQQZPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-23-22(26-14-13-19(16-26)18-5-3-2-4-6-18)24-15-17-7-11-21(12-8-17)29(27,28)25-20-9-10-20/h2-8,11-12,19-20,25H,9-10,13-16H2,1H3,(H,23,24).
What are the key properties of N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide?
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide has a molecular weight of 412.56 g/mol, XLogP of 2.69, 6 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'-methyl-3-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).