tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate

C19H20F3NO4S — CID 45103093

IUPACtert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24)
InChIKeyGQGAWFNUFLHUAA-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 45103093) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID45103093
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Nametert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24)
InChIKeyGQGAWFNUFLHUAA-UHFFFAOYSA-N
XLogP4.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 45103093) is tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is GQGAWFNUFLHUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-7-5-4-6-8-15)13-9-11-14(12-10-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 415.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl-[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 45103093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).