3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate

C19H28F3NO5S2 — CID 87996274

IUPAC3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
SMILESCN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyWKBMUYHFWXSCGD-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.89
Rot. Bonds9

About 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate

3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate (PubChem CID 87996274) has the molecular formula C19H28F3NO5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
PubChem CID87996274
Molecular FormulaC19H28F3NO5S2
Molecular Weight471.56 g/mol
Exact Mass471.14
IUPAC Name3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate
SMILESCN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyWKBMUYHFWXSCGD-UHFFFAOYSA-N
XLogP3.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The IUPAC name of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate (CID 87996274) is 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate.
What is the SMILES notation for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The canonical SMILES for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate is CN(CC1CCC(CCCOS(C)(=O)=O)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
The InChIKey is WKBMUYHFWXSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO5S2/c1-23(30(26,27)18-11-9-17(10-12-18)19(20,21)22)14-16-7-5-15(6-8-16)4-3-13-28-29(2,24)25/h9-12,15-16H,3-8,13-14H2,1-2H3.
What are the key properties of 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate?
3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate has a molecular weight of 471.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]propyl methanesulfonate is sourced from PubChem (CID 87996274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).