2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

C16H28N4O2S — CID 111150634

IUPAC2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H28N4O2S/c1-4-6-11-18-16(17-5-2)19-12-13-20-23(21,22)15-9-7-14(3)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyDFABADIIVYMMBK-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.63
Rot. Bonds9

About 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111150634) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
PubChem CID111150634
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESCCCC/N=C(\NCC)NCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H28N4O2S/c1-4-6-11-18-16(17-5-2)19-12-13-20-23(21,22)15-9-7-14(3)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3,(H2,17,18,19)
InChIKeyDFABADIIVYMMBK-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473154
1-ethyl-3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 110939524
1-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-ynylguanidine
CID 136921879
2-hexyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043762
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111399164
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111199208
1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110964568
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111716231
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967983
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111880668

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (CID 111150634) is 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is CCCC/N=C(\NCC)NCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is DFABADIIVYMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-6-11-18-16(17-5-2)19-12-13-20-23(21,22)15-9-7-14(3)8-10-15/h7-10,20H,4-6,11-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111150634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).