2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide

C16H27IN4O2S — CID 111066708

IUPAC2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-2-10-18-16(17)19-13-14-6-8-15(9-7-14)23(21,22)20-11-4-3-5-12-20;/h6-9H,2-5,10-13H2,1H3,(H3,17,18,19);1H
InChIKeyKEKXRAVTNTVFEZ-UHFFFAOYSA-N
MW466.39 g/mol
LogP2.29
Rot. Bonds6

About 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide

2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 111066708) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
PubChem CID111066708
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C16H26N4O2S.HI/c1-2-10-18-16(17)19-13-14-6-8-15(9-7-14)23(21,22)20-11-4-3-5-12-20;/h6-9H,2-5,10-13H2,1H3,(H3,17,18,19);1H
InChIKeyKEKXRAVTNTVFEZ-UHFFFAOYSA-N
XLogP2.29
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111066714
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036725
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
1-(1-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498
1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072449
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
1-ethyl-3-(2-methoxyethyl)-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110941636
1-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 42946902
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propylguanidine
CID 111052483

Frequently Asked Questions

What is the IUPAC name of 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide (CID 111066708) is 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is KEKXRAVTNTVFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-2-10-18-16(17)19-13-14-6-8-15(9-7-14)23(21,22)20-11-4-3-5-12-20;/h6-9H,2-5,10-13H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide?
2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111066708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).