tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid

C16H23F3N2O4S — CID 66671924

IUPACtert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCS(=O)(=O)NCC(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H23F3N2O4S/c1-5-26(24,25)20-10-13(21(14(22)23)15(2,3)4)11-7-6-8-12(9-11)16(17,18)19/h6-9,13,20H,5,10H2,1-4H3,(H,22,23)
InChIKeyIUZKTXXEEOPUDH-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid

tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 66671924) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID66671924
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Nametert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCCS(=O)(=O)NCC(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H23F3N2O4S/c1-5-26(24,25)20-10-13(21(14(22)23)15(2,3)4)11-7-6-8-12(9-11)16(17,18)19/h6-9,13,20H,5,10H2,1-4H3,(H,22,23)
InChIKeyIUZKTXXEEOPUDH-UHFFFAOYSA-N
XLogP3.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 66671924) is tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid is CCS(=O)(=O)NCC(c1cccc(C(F)(F)F)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is IUZKTXXEEOPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4S/c1-5-26(24,25)20-10-13(21(14(22)23)15(2,3)4)11-7-6-8-12(9-11)16(17,18)19/h6-9,13,20H,5,10H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid?
tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 396.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 66671924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).