1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

C24H34N4O2S — CID 111171857

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-22-15-17-28(18-16-22)31(29,30)23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJGMBPTYYIVXWJB-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.27
Rot. Bonds8

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171857) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171857
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)CCc1ccccc1
InChIInChI=1S/C24H34N4O2S/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-22-15-17-28(18-16-22)31(29,30)23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3,(H2,25,26,27)
InChIKeyJGMBPTYYIVXWJB-UHFFFAOYSA-N
XLogP3.27
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.27
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'}

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Related Compounds

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391989
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172057
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111171857) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is JGMBPTYYIVXWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-20(13-14-21-9-5-3-6-10-21)27-24(25-2)26-19-22-15-17-28(18-16-22)31(29,30)23-11-7-4-8-12-23/h3-12,20,22H,13-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 442.63 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).