1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine

C15H25N3O3S — CID 110974115

IUPAC1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O3S/c1-16-15(17-10-6-12-21-2)18-11-7-13-22(19,20)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyLKUMNTMVFQWLDY-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.05
Rot. Bonds9

About 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110974115) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110974115
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O3S/c1-16-15(17-10-6-12-21-2)18-11-7-13-22(19,20)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18)
InChIKeyLKUMNTMVFQWLDY-UHFFFAOYSA-N
XLogP1.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971458
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628294
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948027
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643711
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349064
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110974115) is 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is LKUMNTMVFQWLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-16-15(17-10-6-12-21-2)18-11-7-13-22(19,20)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 327.45 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110974115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).