tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate

C20H28FN5O5S — CID 166705405

IUPACtert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(C(O)c2cn(C/C(F)=C/CNC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C20H28FN5O5S/c1-20(2,3)31-19(28)22-11-10-15(21)12-26-13-17(23-24-26)18(27)14-6-8-16(9-7-14)32(29,30)25(4)5/h6-10,13,18,27H,11-12H2,1-5H3,(H,22,28)/b15-10-
InChIKeyBYIHLCBZRDXCPW-GDNBJRDFSA-N
MW469.54 g/mol
LogP1.99
Rot. Bonds8

About tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 166705405) has the molecular formula C20H28FN5O5S and a molecular weight of 469.54 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID166705405
Molecular FormulaC20H28FN5O5S
Molecular Weight469.54 g/mol
Exact Mass469.18
IUPAC Nametert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCN(C)S(=O)(=O)c1ccc(C(O)c2cn(C/C(F)=C/CNC(=O)OC(C)(C)C)nn2)cc1
InChIInChI=1S/C20H28FN5O5S/c1-20(2,3)31-19(28)22-11-10-15(21)12-26-13-17(23-24-26)18(27)14-6-8-16(9-7-14)32(29,30)25(4)5/h6-10,13,18,27H,11-12H2,1-5H3,(H,22,28)/b15-10-
InChIKeyBYIHLCBZRDXCPW-GDNBJRDFSA-N
XLogP1.99
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate (CID 166705405) is tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate is CN(C)S(=O)(=O)c1ccc(C(O)c2cn(C/C(F)=C/CNC(=O)OC(C)(C)C)nn2)cc1.
What is the InChIKey of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is BYIHLCBZRDXCPW-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H28FN5O5S/c1-20(2,3)31-19(28)22-11-10-15(21)12-26-13-17(23-24-26)18(27)14-6-8-16(9-7-14)32(29,30)25(4)5/h6-10,13,18,27H,11-12H2,1-5H3,(H,22,28)/b15-10-.
What are the key properties of tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 469.54 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]-hydroxymethyl]triazol-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 166705405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).