tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate

C20H22F3N3O5S — CID 46612905

IUPACtert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C20H22F3N3O5S/c1-19(2,3)31-18(28)26-15-6-4-5-13(11-15)17(27)25-14-7-9-16(10-8-14)32(29,30)24-12-20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFQRNZVUXAJVNRW-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 46612905) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
PubChem CID46612905
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Nametert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)c1
InChIInChI=1S/C20H22F3N3O5S/c1-19(2,3)31-18(28)26-15-6-4-5-13(11-15)17(27)25-14-7-9-16(10-8-14)32(29,30)24-12-20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyFQRNZVUXAJVNRW-UHFFFAOYSA-N
XLogP4.13
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzamide
CID 9474698
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethylsulfamoyl)benzamide
CID 17450702
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]naphthalene-2-carboxamide
CID 9474695
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(2,2,2-trifluoroethylsulfamoyl)benzamide
CID 30860581
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9474741
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate (CID 46612905) is tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is FQRNZVUXAJVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-19(2,3)31-18(28)26-15-6-4-5-13(11-15)17(27)25-14-7-9-16(10-8-14)32(29,30)24-12-20(21,22)23/h4-11,24H,12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 473.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 46612905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).