2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride

C16H25Cl2F3N4O3S — CID 159775934

IUPAC2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCC1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N4O3S.2ClH/c17-16(18,19)26-13-5-7-14(8-6-13)27(24,25)23-10-12-3-1-11(2-4-12)9-22-15(20)21;;/h5-8,11-12,23H,1-4,9-10H2,(H4,20,21,22);2*1H
InChIKeyGXMCCKWSXPBPMQ-UHFFFAOYSA-N
MW481.37 g/mol
LogP2.79
Rot. Bonds7

About 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride

2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride (PubChem CID 159775934) has the molecular formula C16H25Cl2F3N4O3S and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride
PubChem CID159775934
Molecular FormulaC16H25Cl2F3N4O3S
Molecular Weight481.37 g/mol
Exact Mass480.10
IUPAC Name2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=NCC1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H23F3N4O3S.2ClH/c17-16(18,19)26-13-5-7-14(8-6-13)27(24,25)23-10-12-3-1-11(2-4-12)9-22-15(20)21;;/h5-8,11-12,23H,1-4,9-10H2,(H4,20,21,22);2*1H
InChIKeyGXMCCKWSXPBPMQ-UHFFFAOYSA-N
XLogP2.79
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride?
The IUPAC name of 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride (CID 159775934) is 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride is Cl.Cl.NC(N)=NCC1CCC(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride?
The InChIKey is GXMCCKWSXPBPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3S.2ClH/c17-16(18,19)26-13-5-7-14(8-6-13)27(24,25)23-10-12-3-1-11(2-4-12)9-22-15(20)21;;/h5-8,11-12,23H,1-4,9-10H2,(H4,20,21,22);2*1H.
What are the key properties of 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride?
2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride has a molecular weight of 481.37 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 159775934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).