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

C16H29IN4O2S — CID 110964568

IUPAC1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O2S.HI/c1-6-17-15(20-16(3,4)5)18-11-12-19-23(21,22)14-9-7-13(2)8-10-14;/h7-10,19H,6,11-12H2,1-5H3,(H2,17,18,20);1H
InChIKeyVXPWYMSIJAZPLJ-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.24
Rot. Bonds6

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

1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 110964568) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID110964568
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O2S.HI/c1-6-17-15(20-16(3,4)5)18-11-12-19-23(21,22)14-9-7-13(2)8-10-14;/h7-10,19H,6,11-12H2,1-5H3,(H2,17,18,20);1H
InChIKeyVXPWYMSIJAZPLJ-UHFFFAOYSA-N
XLogP2.24
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-ynylguanidine
CID 136921879
1-ethyl-3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 110939524
1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473154
2-butyl-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111150634
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111361894
1-tert-butyl-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 110967190
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111716231
N-ethyl-4-methyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210564
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109461267
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325
4-methyl-N-[2-[[2-[2-[(4-methylphenyl)sulfonylamino]ethylimino]-1,2-diphenylethylidene]amino]ethyl]benzenesulfonamide
CID 101498750
1,1-diethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111043760

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 110964568) is 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is VXPWYMSIJAZPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-6-17-15(20-16(3,4)5)18-11-12-19-23(21,22)14-9-7-13(2)8-10-14;/h7-10,19H,6,11-12H2,1-5H3,(H2,17,18,20);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110964568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).