methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate

C28H28FNO10S — CID 155681584

IUPACmethyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
SMILESCOC(=O)c1c([C@H]2O[C@@H]2c2c(CCNS(=O)(=O)c3ccc(F)cc3)cc3c(c2OC)OCO3)ccc(OC)c1OC
InChIInChI=1S/C28H28FNO10S/c1-34-19-10-9-18(22(24(19)35-2)28(31)37-4)23-27(40-23)21-15(13-20-25(26(21)36-3)39-14-38-20)11-12-30-41(32,33)17-7-5-16(29)6-8-17/h5-10,13,23,27,30H,11-12,14H2,1-4H3/t23-,27-/m1/s1
InChIKeyBJDUQAFQCAFCMD-YIXXDRMTSA-N
MW589.59 g/mol
LogP3.70
Rot. Bonds11

About methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate

methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate (PubChem CID 155681584) has the molecular formula C28H28FNO10S and a molecular weight of 589.59 g/mol. Its IUPAC name is methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
PubChem CID155681584
Molecular FormulaC28H28FNO10S
Molecular Weight589.59 g/mol
Exact Mass589.14
IUPAC Namemethyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate
SMILESCOC(=O)c1c([C@H]2O[C@@H]2c2c(CCNS(=O)(=O)c3ccc(F)cc3)cc3c(c2OC)OCO3)ccc(OC)c1OC
InChIInChI=1S/C28H28FNO10S/c1-34-19-10-9-18(22(24(19)35-2)28(31)37-4)23-27(40-23)21-15(13-20-25(26(21)36-3)39-14-38-20)11-12-30-41(32,33)17-7-5-16(29)6-8-17/h5-10,13,23,27,30H,11-12,14H2,1-4H3/t23-,27-/m1/s1
InChIKeyBJDUQAFQCAFCMD-YIXXDRMTSA-N
XLogP3.70
TPSA131.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate with MolForge

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Related Compounds

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681592
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
methyl 2,3-dimethoxy-6-[(2S,3S)-3-[4-methoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681601
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681563
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681590
N-[2-(5-fluoro-2-methoxyphenyl)ethyl]benzenesulfonamide
CID 110787683
N-[2-(2,3-dimethoxyphenyl)ethyl]-2,6-difluorobenzenesulfonamide
CID 3449408
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
N-[2-(2,5-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788208
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
3-(benzenesulfonamido)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 86926608
N-(2,3-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 3576205

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?
The IUPAC name of methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate (CID 155681584) is methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate.
What is the SMILES notation for methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?
The canonical SMILES for methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate is COC(=O)c1c([C@H]2O[C@@H]2c2c(CCNS(=O)(=O)c3ccc(F)cc3)cc3c(c2OC)OCO3)ccc(OC)c1OC.
What is the InChIKey of methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?
The InChIKey is BJDUQAFQCAFCMD-YIXXDRMTSA-N. The full InChI is InChI=1S/C28H28FNO10S/c1-34-19-10-9-18(22(24(19)35-2)28(31)37-4)23-27(40-23)21-15(13-20-25(26(21)36-3)39-14-38-20)11-12-30-41(32,33)17-7-5-16(29)6-8-17/h5-10,13,23,27,30H,11-12,14H2,1-4H3/t23-,27-/m1/s1.
What are the key properties of methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate?
methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate has a molecular weight of 589.59 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2R,3R)-3-[6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-4-methoxy-1,3-benzodioxol-5-yl]oxiran-2-yl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 155681584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).