tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate

C19H20F3NO4S — CID 134959363

IUPACtert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)c(F)cc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-19(2,3)27-18(24)23-17(28(25,26)13-7-5-4-6-8-13)10-12-9-15(21)16(22)11-14(12)20/h4-9,11,17H,10H2,1-3H3,(H,23,24)
InChIKeyWMBCVXFJULCMEG-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate

tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate (PubChem CID 134959363) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
PubChem CID134959363
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)c(F)cc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-19(2,3)27-18(24)23-17(28(25,26)13-7-5-4-6-8-13)10-12-9-15(21)16(22)11-14(12)20/h4-9,11,17H,10H2,1-3H3,(H,23,24)
InChIKeyWMBCVXFJULCMEG-UHFFFAOYSA-N
XLogP3.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate (CID 134959363) is tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)c(F)cc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate?
The InChIKey is WMBCVXFJULCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-19(2,3)27-18(24)23-17(28(25,26)13-7-5-4-6-8-13)10-12-9-15(21)16(22)11-14(12)20/h4-9,11,17H,10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate has a molecular weight of 415.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate is sourced from PubChem (CID 134959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).