ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate

C11H12Cl3NO4S — CID 3774152

IUPACethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12Cl3NO4S/c1-2-19-10(16)15-9(11(12,13)14)20(17,18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,15,16)
InChIKeyGHESMMOAEVRGJN-UHFFFAOYSA-N
MW360.65 g/mol
LogP2.90
Rot. Bonds4

About ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate

ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate (PubChem CID 3774152) has the molecular formula C11H12Cl3NO4S and a molecular weight of 360.65 g/mol. Its IUPAC name is ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate
PubChem CID3774152
Molecular FormulaC11H12Cl3NO4S
Molecular Weight360.65 g/mol
Exact Mass358.96
IUPAC Nameethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate
SMILESCCOC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12Cl3NO4S/c1-2-19-10(16)15-9(11(12,13)14)20(17,18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,15,16)
InChIKeyGHESMMOAEVRGJN-UHFFFAOYSA-N
XLogP2.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate?
The IUPAC name of ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate (CID 3774152) is ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate is CCOC(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate?
The InChIKey is GHESMMOAEVRGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO4S/c1-2-19-10(16)15-9(11(12,13)14)20(17,18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,15,16).
What are the key properties of ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate?
ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate has a molecular weight of 360.65 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 3774152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).