ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate

C24H32F3NO6S — CID 58291903

IUPACethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3NO6S/c1-6-14-23(20(29)33-7-2)15-12-18(13-16-23)28(21(30)34-22(3,4)5)35(31,32)19-10-8-17(9-11-19)24(25,26)27/h6,8-11,18H,1,7,12-16H2,2-5H3
InChIKeyULTCTNDEGUOFQT-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.70
Rot. Bonds7

About ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 58291903) has the molecular formula C24H32F3NO6S and a molecular weight of 519.58 g/mol. Its IUPAC name is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID58291903
Molecular FormulaC24H32F3NO6S
Molecular Weight519.58 g/mol
Exact Mass519.19
IUPAC Nameethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3NO6S/c1-6-14-23(20(29)33-7-2)15-12-18(13-16-23)28(21(30)34-22(3,4)5)35(31,32)19-10-8-17(9-11-19)24(25,26)27/h6,8-11,18H,1,7,12-16H2,2-5H3
InChIKeyULTCTNDEGUOFQT-UHFFFAOYSA-N
XLogP5.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate (CID 58291903) is ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is ULTCTNDEGUOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3NO6S/c1-6-14-23(20(29)33-7-2)15-12-18(13-16-23)28(21(30)34-22(3,4)5)35(31,32)19-10-8-17(9-11-19)24(25,26)27/h6,8-11,18H,1,7,12-16H2,2-5H3.
What are the key properties of ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 58291903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).