methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate

C19H24F3NO4S — CID 69283905

IUPACmethyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h7-12,14-15H,3-6,13H2,1-2H3/b12-7+
InChIKeyBYRACXJACLEPHK-KPKJPENVSA-N
MW419.47 g/mol
LogP3.86
Rot. Bonds6

About methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate

methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate (PubChem CID 69283905) has the molecular formula C19H24F3NO4S and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate
PubChem CID69283905
Molecular FormulaC19H24F3NO4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Namemethyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H24F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h7-12,14-15H,3-6,13H2,1-2H3/b12-7+
InChIKeyBYRACXJACLEPHK-KPKJPENVSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate (CID 69283905) is methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate is COC(=O)/C=C/C1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate?
The InChIKey is BYRACXJACLEPHK-KPKJPENVSA-N. The full InChI is InChI=1S/C19H24F3NO4S/c1-23(13-15-5-3-14(4-6-15)7-12-18(24)27-2)28(25,26)17-10-8-16(9-11-17)19(20,21)22/h7-12,14-15H,3-6,13H2,1-2H3/b12-7+.
What are the key properties of methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate?
methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate has a molecular weight of 419.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]prop-2-enoate is sourced from PubChem (CID 69283905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).