2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine

C15H19F3N8O2S — CID 118266375

IUPAC2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine
SMILESNC(N)=NC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C15H19F3N8O2S/c16-15(17,18)10-6-5-9(7-1-3-8(4-2-7)22-14(19)20)11(12(10)29(21,27)28)13-23-25-26-24-13/h5-8H,1-4H2,(H4,19,20,22)(H2,21,27,28)(H,23,24,25,26)
InChIKeyNBMVOJHQLAWQBW-UHFFFAOYSA-N
MW432.43 g/mol
LogP0.83
Rot. Bonds4

About 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine

2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine (PubChem CID 118266375) has the molecular formula C15H19F3N8O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine
PubChem CID118266375
Molecular FormulaC15H19F3N8O2S
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine
SMILESNC(N)=NC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C15H19F3N8O2S/c16-15(17,18)10-6-5-9(7-1-3-8(4-2-7)22-14(19)20)11(12(10)29(21,27)28)13-23-25-26-24-13/h5-8H,1-4H2,(H4,19,20,22)(H2,21,27,28)(H,23,24,25,26)
InChIKeyNBMVOJHQLAWQBW-UHFFFAOYSA-N
XLogP0.83
TPSA179.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine?
The IUPAC name of 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine (CID 118266375) is 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine.
What is the SMILES notation for 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine?
The canonical SMILES for 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine is NC(N)=NC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine?
The InChIKey is NBMVOJHQLAWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N8O2S/c16-15(17,18)10-6-5-9(7-1-3-8(4-2-7)22-14(19)20)11(12(10)29(21,27)28)13-23-25-26-24-13/h5-8H,1-4H2,(H4,19,20,22)(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine?
2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine has a molecular weight of 432.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]guanidine is sourced from PubChem (CID 118266375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).