2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine

C15H23N3O2S — CID 46379193

IUPAC2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
SMILESCS(=O)(=O)N/C(=N/C1CCCCCC1)Nc1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-15(17-14-11-7-4-8-12-14)16-13-9-5-2-3-6-10-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H2,16,17,18)
InChIKeyDTMFHPHFWPCJBX-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.73
Rot. Bonds3

About 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine

2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine (PubChem CID 46379193) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine.

Molecular Properties

Compound Name2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
PubChem CID46379193
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
SMILESCS(=O)(=O)N/C(=N/C1CCCCCC1)Nc1ccccc1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-15(17-14-11-7-4-8-12-14)16-13-9-5-2-3-6-10-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H2,16,17,18)
InChIKeyDTMFHPHFWPCJBX-UHFFFAOYSA-N
XLogP2.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.73
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

2-cyclopentyl-1-(4-methylphenyl)sulfonyl-3-phenylguanidine
CID 11810448
2-cyclohexyl-1-phenylguanidine
CID 10900077
2-cyclohexyl-1-methylsulfonylguanidine
CID 130901012
N-[4-[(N-amino-N'-cyclohexylcarbamimidoyl)amino]phenyl]acetamide
CID 116511348
1-methylsulfonyl-3-phenyl-2-(1-phenylethyl)guanidine
CID 46379201
methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
CID 10409601
1-(benzenesulfonyl)-2,3-dicyclohexylguanidine;1,2-dicyclohexyl-3-(4-methylphenyl)sulfonylguanidine;1,2-dicyclohexyl-3-methylsulfonylguanidine;1,2-dicyclohexyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)guanidine;1,2-dicyclohexyl-3-(trifluoromethylsulfonyl)guanidine
CID 159855979
N-[4-[(N'-cyclohexylcarbamimidoyl)sulfamoyl]phenyl]acetamide
CID 163987430
N-[3-[(N-amino-N'-cyclopentylcarbamimidoyl)amino]phenyl]acetamide
CID 116512225
4-[(N,N'-dicyclohexylcarbamimidoyl)amino]benzoate
CID 163926985
1-cycloheptyl-2-cyclopentyl-3-(4-hydroxyphenyl)guanidine
CID 134121747
1-amino-2-cyclopentyl-3-(4-methylphenyl)guanidine
CID 116512584

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine?
The IUPAC name of 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine (CID 46379193) is 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine.
What is the SMILES notation for 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine?
The canonical SMILES for 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine is CS(=O)(=O)N/C(=N/C1CCCCCC1)Nc1ccccc1.
What is the InChIKey of 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine?
The InChIKey is DTMFHPHFWPCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21(19,20)18-15(17-14-11-7-4-8-12-14)16-13-9-5-2-3-6-10-13/h4,7-8,11-13H,2-3,5-6,9-10H2,1H3,(H2,16,17,18).
What are the key properties of 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine?
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine has a molecular weight of 309.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine is sourced from PubChem (CID 46379193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).