tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate

C20H21F3N2O4S — CID 155560539

IUPACtert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3N2O4S/c1-19(2,3)29-18(26)24-16-7-9-17(10-8-16)25-30(27,28)12-11-14-5-4-6-15(13-14)20(21,22)23/h4-13,25H,1-3H3,(H,24,26)/b12-11+
InChIKeyDAQWMJUFAGPCST-VAWYXSNFSA-N
MW442.46 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate

tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate (PubChem CID 155560539) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate
PubChem CID155560539
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Nametert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H21F3N2O4S/c1-19(2,3)29-18(26)24-16-7-9-17(10-8-16)25-30(27,28)12-11-14-5-4-6-15(13-14)20(21,22)23/h4-13,25H,1-3H3,(H,24,26)/b12-11+
InChIKeyDAQWMJUFAGPCST-VAWYXSNFSA-N
XLogP5.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methyl N-phenylcarbamate
CID 51360540
ethyl N-[4-[(4-fluoro-2-methylphenyl)sulfonylamino]phenyl]carbamate
CID 47063028
ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
CID 3819126
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 57073454
[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl acetate
CID 57114503
tert-butyl N-[4-[[3-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]carbamate
CID 68651700
propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate
CID 89146427
tert-Butyl {3-[(methylsulfanyl)methyl]-5-(trifluoromethyl)phenyl}carbamate
CID 89451546
tert-butyl N-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]carbamate
CID 126740853
tert-butyl N-[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]-3-fluorophenyl]carbamate
CID 129015827
5,5,5-Trifluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-(trifluoromethyl)pentane-1-sulfonic acid
CID 137363217
tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylamino]-2-fluorophenyl]carbamate
CID 137423073

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate (CID 155560539) is tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate?
The InChIKey is DAQWMJUFAGPCST-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-19(2,3)29-18(26)24-16-7-9-17(10-8-16)25-30(27,28)12-11-14-5-4-6-15(13-14)20(21,22)23/h4-13,25H,1-3H3,(H,24,26)/b12-11+.
What are the key properties of tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate?
tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate has a molecular weight of 442.46 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate is sourced from PubChem (CID 155560539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).