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

C15H21F3N2O4S — CID 66671984

IUPACtert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CNS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O4S/c1-14(2,3)20(13(21)22)12(9-19-25(4,23)24)10-7-5-6-8-11(10)15(16,17)18/h5-8,12,19H,9H2,1-4H3,(H,21,22)
InChIKeyWSSIODLKMHBLLB-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.07
Rot. Bonds5

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

tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 66671984) has the molecular formula C15H21F3N2O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
PubChem CID66671984
Molecular FormulaC15H21F3N2O4S
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Nametert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CNS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O4S/c1-14(2,3)20(13(21)22)12(9-19-25(4,23)24)10-7-5-6-8-11(10)15(16,17)18/h5-8,12,19H,9H2,1-4H3,(H,21,22)
InChIKeyWSSIODLKMHBLLB-UHFFFAOYSA-N
XLogP3.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 66671984) is tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is CC(C)(C)N(C(=O)O)C(CNS(C)(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
The InChIKey is WSSIODLKMHBLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4S/c1-14(2,3)20(13(21)22)12(9-19-25(4,23)24)10-7-5-6-8-11(10)15(16,17)18/h5-8,12,19H,9H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?
tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 382.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(methanesulfonamido)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 66671984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).