benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate

C19H21F2NO5S — CID 156774381

IUPACbenzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21F2NO5S/c1-2-28(24,25)16-10-8-15(9-11-16)17(13-26-18(20)21)22-19(23)27-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyMTBHMJZKLUBSDB-KRWDZBQOSA-N
MW413.44 g/mol
LogP3.69
Rot. Bonds9

About benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate

benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate (PubChem CID 156774381) has the molecular formula C19H21F2NO5S and a molecular weight of 413.44 g/mol. Its IUPAC name is benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
PubChem CID156774381
Molecular FormulaC19H21F2NO5S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Namebenzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21F2NO5S/c1-2-28(24,25)16-10-8-15(9-11-16)17(13-26-18(20)21)22-19(23)27-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyMTBHMJZKLUBSDB-KRWDZBQOSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate (CID 156774381) is benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate is CCS(=O)(=O)c1ccc([C@H](COC(F)F)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate?
The InChIKey is MTBHMJZKLUBSDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F2NO5S/c1-2-28(24,25)16-10-8-15(9-11-16)17(13-26-18(20)21)22-19(23)27-12-14-6-4-3-5-7-14/h3-11,17-18H,2,12-13H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate?
benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate has a molecular weight of 413.44 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-(difluoromethoxy)-1-(4-ethylsulfonylphenyl)ethyl]carbamate is sourced from PubChem (CID 156774381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).