1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

C16H29IN4O2S — CID 111891442

IUPAC1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCNS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-14(5-2)13-19-16(17-3)18-11-12-20-23(21,22)15-9-7-6-8-10-15;/h6-10,14,20H,4-5,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyXCIVBKMXKVBDNI-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.18
Rot. Bonds9

About 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111891442) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111891442
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCNS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-4-14(5-2)13-19-16(17-3)18-11-12-20-23(21,22)15-9-7-6-8-10-15;/h6-10,14,20H,4-5,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyXCIVBKMXKVBDNI-UHFFFAOYSA-N
XLogP2.18
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.18
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-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703727
1-(2-ethylbutyl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 111890423
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675225
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610620
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706521
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522203
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (CID 111891442) is 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCCNS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is XCIVBKMXKVBDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-4-14(5-2)13-19-16(17-3)18-11-12-20-23(21,22)15-9-7-6-8-10-15;/h6-10,14,20H,4-5,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.18, 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-(2-ethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111891442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).