1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine

C16H28N4O2S — CID 110977743

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H28N4O2S/c1-4-17-16(18-11-10-14(2)3)19-12-13-20-23(21,22)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyPUXXCVJERCSXFH-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.57
Rot. Bonds9

About 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine

1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine (PubChem CID 110977743) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
PubChem CID110977743
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCC(C)C)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H28N4O2S/c1-4-17-16(18-11-10-14(2)3)19-12-13-20-23(21,22)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H2,17,18,19)
InChIKeyPUXXCVJERCSXFH-UHFFFAOYSA-N
XLogP1.57
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111779377
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635344
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354375
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420310
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169635
1-ethyl-2-(3-methylbutyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111963968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine (CID 110977743) is 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine is CCN/C(=N\CCC(C)C)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
The InChIKey is PUXXCVJERCSXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-17-16(18-11-10-14(2)3)19-12-13-20-23(21,22)15-8-6-5-7-9-15/h5-9,14,20H,4,10-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine?
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).