[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate

C16H23Cl3N2O5S — CID 140868433

IUPAC[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate
SMILESCCS(=O)(=O)Nc1c(CC(Cl)(Cl)Cl)c(C(C)(C)C)cc(OC(N)=O)c1OC
InChIInChI=1S/C16H23Cl3N2O5S/c1-6-27(23,24)21-12-9(8-16(17,18)19)10(15(2,3)4)7-11(13(12)25-5)26-14(20)22/h7,21H,6,8H2,1-5H3,(H2,20,22)
InChIKeyCDVBPESWMBCCTO-UHFFFAOYSA-N
MW461.80 g/mol
LogP4.12
Rot. Bonds6

About [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate

[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate (PubChem CID 140868433) has the molecular formula C16H23Cl3N2O5S and a molecular weight of 461.80 g/mol. Its IUPAC name is [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate.

Molecular Properties

Compound Name[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate
PubChem CID140868433
Molecular FormulaC16H23Cl3N2O5S
Molecular Weight461.80 g/mol
Exact Mass460.04
IUPAC Name[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate
SMILESCCS(=O)(=O)Nc1c(CC(Cl)(Cl)Cl)c(C(C)(C)C)cc(OC(N)=O)c1OC
InChIInChI=1S/C16H23Cl3N2O5S/c1-6-27(23,24)21-12-9(8-16(17,18)19)10(15(2,3)4)7-11(13(12)25-5)26-14(20)22/h7,21H,6,8H2,1-5H3,(H2,20,22)
InChIKeyCDVBPESWMBCCTO-UHFFFAOYSA-N
XLogP4.12
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate?
The IUPAC name of [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate (CID 140868433) is [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate.
What is the SMILES notation for [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate?
The canonical SMILES for [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate is CCS(=O)(=O)Nc1c(CC(Cl)(Cl)Cl)c(C(C)(C)C)cc(OC(N)=O)c1OC.
What is the InChIKey of [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate?
The InChIKey is CDVBPESWMBCCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl3N2O5S/c1-6-27(23,24)21-12-9(8-16(17,18)19)10(15(2,3)4)7-11(13(12)25-5)26-14(20)22/h7,21H,6,8H2,1-5H3,(H2,20,22).
What are the key properties of [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate?
[5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate has a molecular weight of 461.80 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(ethylsulfonylamino)-2-methoxy-4-(2,2,2-trichloroethyl)phenyl] carbamate is sourced from PubChem (CID 140868433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).