tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate

C19H20F3NO4S — CID 59536907

IUPACtert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24)
InChIKeyVCNWBXIKBYVQJR-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 59536907) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID59536907
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Nametert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24)
InChIKeyVCNWBXIKBYVQJR-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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Related Compounds

tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 162534582
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 59447430
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 59536907) is tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is VCNWBXIKBYVQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c1-18(2,3)27-17(24)23-16(28(25,26)15-10-5-4-6-11-15)13-8-7-9-14(12-13)19(20,21)22/h4-12,16H,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[benzenesulfonyl-[3-(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-[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 59536907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).