N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

C18H28N4O2S — CID 110955668

IUPACN-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1
InChIInChI=1S/C18H28N4O2S/c1-2-19-18(21-11-3-4-12-21)20-15-16-7-9-17(10-8-16)25(23,24)22-13-5-6-14-22/h7-10H,2-6,11-15H2,1H3,(H,19,20)
InChIKeyZPFAWLRMQQZZFB-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.03
Rot. Bonds5

About N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 110955668) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID110955668
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC NameN-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1
InChIInChI=1S/C18H28N4O2S/c1-2-19-18(21-11-3-4-12-21)20-15-16-7-9-17(10-8-16)25(23,24)22-13-5-6-14-22/h7-10H,2-6,11-15H2,1H3,(H,19,20)
InChIKeyZPFAWLRMQQZZFB-UHFFFAOYSA-N
XLogP2.03
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

1-ethyl-3-prop-2-enyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110980901
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-butan-2-yl-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110944133
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111232179
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956408
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111066708
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955255
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258723

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 110955668) is N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1.
What is the InChIKey of N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is ZPFAWLRMQQZZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-2-19-18(21-11-3-4-12-21)20-15-16-7-9-17(10-8-16)25(23,24)22-13-5-6-14-22/h7-10H,2-6,11-15H2,1H3,(H,19,20).
What are the key properties of N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 364.52 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110955668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).