methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

C28H26F3NO9S — CID 155681626

IUPACmethyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
SMILESCOC(=O)c1c([C@@H]2O[C@H]2c2cc3c(cc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)OCO3)ccc(OC)c1OC
InChIInChI=1S/C28H26F3NO9S/c1-36-20-9-8-18(23(26(20)37-2)27(33)38-3)24-25(41-24)19-13-22-21(39-14-40-22)12-15(19)10-11-32-42(34,35)17-6-4-16(5-7-17)28(29,30)31/h4-9,12-13,24-25,32H,10-11,14H2,1-3H3/t24-,25-/m0/s1
InChIKeyPSERBIMKIIKLSB-DQEYMECFSA-N
MW609.58 g/mol
LogP4.57
Rot. Bonds10

About methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate

methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (PubChem CID 155681626) has the molecular formula C28H26F3NO9S and a molecular weight of 609.58 g/mol. Its IUPAC name is methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
PubChem CID155681626
Molecular FormulaC28H26F3NO9S
Molecular Weight609.58 g/mol
Exact Mass609.13
IUPAC Namemethyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
SMILESCOC(=O)c1c([C@@H]2O[C@H]2c2cc3c(cc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)OCO3)ccc(OC)c1OC
InChIInChI=1S/C28H26F3NO9S/c1-36-20-9-8-18(23(26(20)37-2)27(33)38-3)24-25(41-24)19-13-22-21(39-14-40-22)12-15(19)10-11-32-42(34,35)17-6-4-16(5-7-17)28(29,30)31/h4-9,12-13,24-25,32H,10-11,14H2,1-3H3/t24-,25-/m0/s1
InChIKeyPSERBIMKIIKLSB-DQEYMECFSA-N
XLogP4.57
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The IUPAC name of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate (CID 155681626) is methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate.
What is the SMILES notation for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The canonical SMILES for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is COC(=O)c1c([C@@H]2O[C@H]2c2cc3c(cc2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)OCO3)ccc(OC)c1OC.
What is the InChIKey of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
The InChIKey is PSERBIMKIIKLSB-DQEYMECFSA-N. The full InChI is InChI=1S/C28H26F3NO9S/c1-36-20-9-8-18(23(26(20)37-2)27(33)38-3)24-25(41-24)19-13-22-21(39-14-40-22)12-15(19)10-11-32-42(34,35)17-6-4-16(5-7-17)28(29,30)31/h4-9,12-13,24-25,32H,10-11,14H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate?
methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate has a molecular weight of 609.58 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethoxy-6-[(2S,3S)-3-[6-[2-[[4-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate is sourced from PubChem (CID 155681626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).