methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate

C25H29N3O7S — CID 18176734

IUPACmethyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3ccccc3C#N)C(=O)O2)cc1)C(=O)OC
InChIInChI=1S/C25H29N3O7S/c1-3-4-13-36(31,32)27-22(24(29)33-2)14-18-9-11-20(12-10-18)34-17-21-16-28(25(30)35-21)23-8-6-5-7-19(23)15-26/h5-12,21-22,27H,3-4,13-14,16-17H2,1-2H3
InChIKeyIGUMOBKQIPRAQS-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.77
Rot. Bonds12

About methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate

methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate (PubChem CID 18176734) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
PubChem CID18176734
Molecular FormulaC25H29N3O7S
Molecular Weight515.59 g/mol
Exact Mass515.17
IUPAC Namemethyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3ccccc3C#N)C(=O)O2)cc1)C(=O)OC
InChIInChI=1S/C25H29N3O7S/c1-3-4-13-36(31,32)27-22(24(29)33-2)14-18-9-11-20(12-10-18)34-17-21-16-28(25(30)35-21)23-8-6-5-7-19(23)15-26/h5-12,21-22,27H,3-4,13-14,16-17H2,1-2H3
InChIKeyIGUMOBKQIPRAQS-UHFFFAOYSA-N
XLogP2.77
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate (CID 18176734) is methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate is CCCCS(=O)(=O)NC(Cc1ccc(OCC2CN(c3ccccc3C#N)C(=O)O2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
The InChIKey is IGUMOBKQIPRAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-3-4-13-36(31,32)27-22(24(29)33-2)14-18-9-11-20(12-10-18)34-17-21-16-28(25(30)35-21)23-8-6-5-7-19(23)15-26/h5-12,21-22,27H,3-4,13-14,16-17H2,1-2H3.
What are the key properties of methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate?
methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate has a molecular weight of 515.59 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butylsulfonylamino)-3-[4-[[3-(2-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 18176734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).