methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H28F2N2O6S — CID 67328564

IUPACmethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C27H28F2N2O6S/c1-26(2,3)37-25(33)30-27(4,24(32)36-5)18-7-6-8-20(15-18)31-38(34,35)21-12-9-17(10-13-21)22-14-11-19(28)16-23(22)29/h6-16,31H,1-5H3,(H,30,33)
InChIKeyLRIHVOBLHAUQTP-UHFFFAOYSA-N
MW546.59 g/mol
LogP5.35
Rot. Bonds7

About methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67328564) has the molecular formula C27H28F2N2O6S and a molecular weight of 546.59 g/mol. Its IUPAC name is methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67328564
Molecular FormulaC27H28F2N2O6S
Molecular Weight546.59 g/mol
Exact Mass546.16
IUPAC Namemethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C27H28F2N2O6S/c1-26(2,3)37-25(33)30-27(4,24(32)36-5)18-7-6-8-20(15-18)31-38(34,35)21-12-9-17(10-13-21)22-14-11-19(28)16-23(22)29/h6-16,31H,1-5H3,(H,30,33)
InChIKeyLRIHVOBLHAUQTP-UHFFFAOYSA-N
XLogP5.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67328564) is methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(C)(NC(=O)OC(C)(C)C)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LRIHVOBLHAUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O6S/c1-26(2,3)37-25(33)30-27(4,24(32)36-5)18-7-6-8-20(15-18)31-38(34,35)21-12-9-17(10-13-21)22-14-11-19(28)16-23(22)29/h6-16,31H,1-5H3,(H,30,33).
What are the key properties of methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 546.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67328564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).