ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

C23H21F2NO5S — CID 57208473

IUPACethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESCCOC(=O)NCC(Oc1ccc(Oc2cc(F)cc(F)c2)cc1)S(=O)c1ccccc1
InChIInChI=1S/C23H21F2NO5S/c1-2-29-23(27)26-15-22(32(28)21-6-4-3-5-7-21)31-19-10-8-18(9-11-19)30-20-13-16(24)12-17(25)14-20/h3-14,22H,2,15H2,1H3,(H,26,27)
InChIKeyLWCDPUAYKKWMGH-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.02
Rot. Bonds9

About ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate

ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 57208473) has the molecular formula C23H21F2NO5S and a molecular weight of 461.49 g/mol. Its IUPAC name is ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
PubChem CID57208473
Molecular FormulaC23H21F2NO5S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Nameethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
SMILESCCOC(=O)NCC(Oc1ccc(Oc2cc(F)cc(F)c2)cc1)S(=O)c1ccccc1
InChIInChI=1S/C23H21F2NO5S/c1-2-29-23(27)26-15-22(32(28)21-6-4-3-5-7-21)31-19-10-8-18(9-11-19)30-20-13-16(24)12-17(25)14-20/h3-14,22H,2,15H2,1H3,(H,26,27)
InChIKeyLWCDPUAYKKWMGH-UHFFFAOYSA-N
XLogP5.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate (CID 57208473) is ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is CCOC(=O)NCC(Oc1ccc(Oc2cc(F)cc(F)c2)cc1)S(=O)c1ccccc1.
What is the InChIKey of ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is LWCDPUAYKKWMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5S/c1-2-29-23(27)26-15-22(32(28)21-6-4-3-5-7-21)31-19-10-8-18(9-11-19)30-20-13-16(24)12-17(25)14-20/h3-14,22H,2,15H2,1H3,(H,26,27).
What are the key properties of ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate?
ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 461.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(benzenesulfinyl)-2-[4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 57208473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).