tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate

C20H21Cl2F3N2O5S — CID 164862069

IUPACtert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27-33(29,30)14-7-5-13(6-8-14)31-20(23,24)25/h4-10,17,27H,11H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyKKCZDIBYQGLQPD-KRWDZBQOSA-N
MW529.36 g/mol
LogP5.44
Rot. Bonds7

About tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 164862069) has the molecular formula C20H21Cl2F3N2O5S and a molecular weight of 529.36 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
PubChem CID164862069
Molecular FormulaC20H21Cl2F3N2O5S
Molecular Weight529.36 g/mol
Exact Mass528.05
IUPAC Nametert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27-33(29,30)14-7-5-13(6-8-14)31-20(23,24)25/h4-10,17,27H,11H2,1-3H3,(H,26,28)/t17-/m0/s1
InChIKeyKKCZDIBYQGLQPD-KRWDZBQOSA-N
XLogP5.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate (CID 164862069) is tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is KKCZDIBYQGLQPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27-33(29,30)14-7-5-13(6-8-14)31-20(23,24)25/h4-10,17,27H,11H2,1-3H3,(H,26,28)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 529.36 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 164862069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).