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

C16H21F3N8O2S — CID 118256867

IUPAC2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine
SMILESNC(N)=NCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N8O2S/c17-16(18,19)11-6-5-10(9-3-1-8(2-4-9)7-23-15(20)21)12(13(11)30(22,28)29)14-24-26-27-25-14/h5-6,8-9H,1-4,7H2,(H4,20,21,23)(H2,22,28,29)(H,24,25,26,27)
InChIKeyCEVNTCRDWVUNQT-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.08
Rot. Bonds5

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

2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine (PubChem CID 118256867) has the molecular formula C16H21F3N8O2S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine
PubChem CID118256867
Molecular FormulaC16H21F3N8O2S
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine
SMILESNC(N)=NCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N8O2S/c17-16(18,19)11-6-5-10(9-3-1-8(2-4-9)7-23-15(20)21)12(13(11)30(22,28)29)14-24-26-27-25-14/h5-6,8-9H,1-4,7H2,(H4,20,21,23)(H2,22,28,29)(H,24,25,26,27)
InChIKeyCEVNTCRDWVUNQT-UHFFFAOYSA-N
XLogP1.08
TPSA179.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.08
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]methyl]guanidine?
The IUPAC name of 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine (CID 118256867) is 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine is NC(N)=NCC1CCC(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]methyl]guanidine?
The InChIKey is CEVNTCRDWVUNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N8O2S/c17-16(18,19)11-6-5-10(9-3-1-8(2-4-9)7-23-15(20)21)12(13(11)30(22,28)29)14-24-26-27-25-14/h5-6,8-9H,1-4,7H2,(H4,20,21,23)(H2,22,28,29)(H,24,25,26,27).
What are the key properties of 2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine?
2-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]guanidine has a molecular weight of 446.46 g/mol, XLogP of 1.08, 5 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]methyl]guanidine is sourced from PubChem (CID 118256867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).