tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate

C19H21F3N2O4S — CID 162417170

IUPACtert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H21F3N2O4S/c1-18(2,3)28-17(25)23-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)24-29(26,27)19(20,21)22/h4-12,16,24H,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyNBAUABWATZXCDR-MRXNPFEDSA-N
MW430.45 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate

tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate (PubChem CID 162417170) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate
PubChem CID162417170
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Nametert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H21F3N2O4S/c1-18(2,3)28-17(25)23-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)24-29(26,27)19(20,21)22/h4-12,16,24H,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyNBAUABWATZXCDR-MRXNPFEDSA-N
XLogP4.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate (CID 162417170) is tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate?
The InChIKey is NBAUABWATZXCDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-18(2,3)28-17(25)23-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)24-29(26,27)19(20,21)22/h4-12,16,24H,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate?
tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate has a molecular weight of 430.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 162417170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).