1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C14H22N4O2S — CID 51131559

IUPAC1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H22N4O2S/c1-15-14(16-2)17-11-12-5-7-13(8-6-12)21(19,20)18-9-3-4-10-18/h5-8H,3-4,9-11H2,1-2H3,(H2,15,16,17)
InChIKeyXGBXEWNCUHPXEK-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.77
Rot. Bonds4

About 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 51131559) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID51131559
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C14H22N4O2S/c1-15-14(16-2)17-11-12-5-7-13(8-6-12)21(19,20)18-9-3-4-10-18/h5-8H,3-4,9-11H2,1-2H3,(H2,15,16,17)
InChIKeyXGBXEWNCUHPXEK-UHFFFAOYSA-N
XLogP0.77
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.77
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

1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111897585
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950847
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 51131559) is 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NC)NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is XGBXEWNCUHPXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-15-14(16-2)17-11-12-5-7-13(8-6-12)21(19,20)18-9-3-4-10-18/h5-8H,3-4,9-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 310.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 51131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).