1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

C22H30N4O2S — CID 111852576

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C22H30N4O2S/c1-23-21(24-16-18-10-6-7-13-20(18)26-29(2,27)28)25-17-22(14-8-9-15-22)19-11-4-3-5-12-19/h3-7,10-13,26H,8-9,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyHSENTVRWPIEMAR-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.24
Rot. Bonds7

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111852576) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111852576
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C22H30N4O2S/c1-23-21(24-16-18-10-6-7-13-20(18)26-29(2,27)28)25-17-22(14-8-9-15-22)19-11-4-3-5-12-19/h3-7,10-13,26H,8-9,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyHSENTVRWPIEMAR-UHFFFAOYSA-N
XLogP3.24
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
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-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855502
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111854658
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 75364847
N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935171
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852595
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
1-[3-(azepan-1-yl)propyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111324506

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine (CID 111852576) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is C/N=C(/NCc1ccccc1NS(C)(=O)=O)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is HSENTVRWPIEMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-23-21(24-16-18-10-6-7-13-20(18)26-29(2,27)28)25-17-22(14-8-9-15-22)19-11-4-3-5-12-19/h3-7,10-13,26H,8-9,14-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 414.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).