1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine

C22H37FN4O2S — CID 109444605

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C22H37FN4O2S/c1-5-24-22(26-15-21(12-17(2)3)27-10-6-7-11-27)25-14-19-13-20(23)9-8-18(19)16-30(4,28)29/h8-9,13,17,21H,5-7,10-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyNAWSBZHDDAHJMT-UHFFFAOYSA-N
MW440.63 g/mol
LogP2.94
Rot. Bonds10

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine (PubChem CID 109444605) has the molecular formula C22H37FN4O2S and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
PubChem CID109444605
Molecular FormulaC22H37FN4O2S
Molecular Weight440.63 g/mol
Exact Mass440.26
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCCC1
InChIInChI=1S/C22H37FN4O2S/c1-5-24-22(26-15-21(12-17(2)3)27-10-6-7-11-27)25-14-19-13-20(23)9-8-18(19)16-30(4,28)29/h8-9,13,17,21H,5-7,10-12,14-16H2,1-4H3,(H2,24,25,26)
InChIKeyNAWSBZHDDAHJMT-UHFFFAOYSA-N
XLogP2.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 52.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine (CID 109444605) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(CC(C)C)N1CCCC1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
The InChIKey is NAWSBZHDDAHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O2S/c1-5-24-22(26-15-21(12-17(2)3)27-10-6-7-11-27)25-14-19-13-20(23)9-8-18(19)16-30(4,28)29/h8-9,13,17,21H,5-7,10-12,14-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine has a molecular weight of 440.63 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine is sourced from PubChem (CID 109444605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).