3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine

C21H29N3O3S — CID 111275473

IUPAC3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23)
InChIKeyFNNYTUIWXMBCAH-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.96
Rot. Bonds9

About 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine

3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111275473) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
PubChem CID111275473
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
SMILESCCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23)
InChIKeyFNNYTUIWXMBCAH-UHFFFAOYSA-N
XLogP2.96
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
3-[3-(benzenesulfonyl)propyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288558
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514016
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111275216
3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine (CID 111275473) is 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine is CCOc1ccc(CN(C)/C(=N/C)NCCCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is FNNYTUIWXMBCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-4-27-19-13-11-18(12-14-19)17-24(3)21(22-2)23-15-8-16-28(25,26)20-9-6-5-7-10-20/h5-7,9-14H,4,8,15-17H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine?
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 403.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111275473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).