1-(benzenesulfonyl)-2,3-dibutylguanidine

C15H25N3O2S — CID 2317105

IUPAC1-(benzenesulfonyl)-2,3-dibutylguanidine
SMILESCCCC/N=C(\NCCCC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-3-5-12-16-15(17-13-6-4-2)18-21(19,20)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H2,16,17,18)
InChIKeyRSUMOYKUAUNRNZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.51
Rot. Bonds8

About 1-(benzenesulfonyl)-2,3-dibutylguanidine

1-(benzenesulfonyl)-2,3-dibutylguanidine (PubChem CID 2317105) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,3-dibutylguanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,3-dibutylguanidine
PubChem CID2317105
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-(benzenesulfonyl)-2,3-dibutylguanidine
SMILESCCCC/N=C(\NCCCC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-3-5-12-16-15(17-13-6-4-2)18-21(19,20)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H2,16,17,18)
InChIKeyRSUMOYKUAUNRNZ-UHFFFAOYSA-N
XLogP2.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(benzenesulfonyl)-3-pentylurea
CID 70503180
N-(benzenesulfonyl)-N'-hexylbenzenecarboximidamide
CID 3787959
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-amino-2,3-dibutylguanidine
CID 116511844
N-[(E)-1-(benzenesulfonyl)prop-1-en-2-yl]butan-1-amine
CID 6383965
1-amino-2-butyl-3-(3-phenylbutyl)guanidine
CID 116515165
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 110977743
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
N-tridecylbenzenesulfonamide
CID 3514704

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,3-dibutylguanidine?
The IUPAC name of 1-(benzenesulfonyl)-2,3-dibutylguanidine (CID 2317105) is 1-(benzenesulfonyl)-2,3-dibutylguanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2,3-dibutylguanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2,3-dibutylguanidine is CCCC/N=C(\NCCCC)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2,3-dibutylguanidine?
The InChIKey is RSUMOYKUAUNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-5-12-16-15(17-13-6-4-2)18-21(19,20)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(benzenesulfonyl)-2,3-dibutylguanidine?
1-(benzenesulfonyl)-2,3-dibutylguanidine has a molecular weight of 311.45 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,3-dibutylguanidine is sourced from PubChem (CID 2317105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).