methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate

C21H20F3NO4S — CID 10741698

IUPACmethyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OC)(N(Sc1ccc(C)cc1)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO4S/c1-4-20(18(26)28-3,21(22,23)24)25(30-17-12-10-15(2)11-13-17)19(27)29-14-16-8-6-5-7-9-16/h4-13H,1,14H2,2-3H3
InChIKeyXJPKFGQQKOLAOU-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.30
Rot. Bonds7

About methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate

methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate (PubChem CID 10741698) has the molecular formula C21H20F3NO4S and a molecular weight of 439.46 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
PubChem CID10741698
Molecular FormulaC21H20F3NO4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Namemethyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OC)(N(Sc1ccc(C)cc1)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H20F3NO4S/c1-4-20(18(26)28-3,21(22,23)24)25(30-17-12-10-15(2)11-13-17)19(27)29-14-16-8-6-5-7-9-16/h4-13H,1,14H2,2-3H3
InChIKeyXJPKFGQQKOLAOU-UHFFFAOYSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate (CID 10741698) is methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate is C=CC(C(=O)OC)(N(Sc1ccc(C)cc1)C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
The InChIKey is XJPKFGQQKOLAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4S/c1-4-20(18(26)28-3,21(22,23)24)25(30-17-12-10-15(2)11-13-17)19(27)29-14-16-8-6-5-7-9-16/h4-13H,1,14H2,2-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate?
methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate has a molecular weight of 439.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfanyl-phenylmethoxycarbonylamino]-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 10741698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).