[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate

C10H10Cl3NO4S — CID 3068217

IUPAC[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO4S/c1-7(15)18-9(10(11,12)13)14-19(16,17)8-5-3-2-4-6-8/h2-6,9,14H,1H3
InChIKeyOKDBWAPSCJVJCT-UHFFFAOYSA-N
MW346.62 g/mol
LogP2.22
Rot. Bonds4

About [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate

[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate (PubChem CID 3068217) has the molecular formula C10H10Cl3NO4S and a molecular weight of 346.62 g/mol. Its IUPAC name is [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate
PubChem CID3068217
Molecular FormulaC10H10Cl3NO4S
Molecular Weight346.62 g/mol
Exact Mass344.94
IUPAC Name[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate
SMILESCC(=O)OC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO4S/c1-7(15)18-9(10(11,12)13)14-19(16,17)8-5-3-2-4-6-8/h2-6,9,14H,1H3
InChIKeyOKDBWAPSCJVJCT-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,2,2-trichloro-1-prop-2-enoxyethyl)benzenesulfonamide
CID 15312074
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
N-[2,2,2-trichloro-1-(cyclohexylideneamino)oxyethyl]benzenesulfonamide
CID 15566974
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
N-(2,2,2-trichloro-1-phenylethyl)benzenesulfonamide
CID 11760285
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026
[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
CID 2325808
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate?
The IUPAC name of [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate (CID 3068217) is [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate.
What is the SMILES notation for [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate?
The canonical SMILES for [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate is CC(=O)OC(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate?
The InChIKey is OKDBWAPSCJVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO4S/c1-7(15)18-9(10(11,12)13)14-19(16,17)8-5-3-2-4-6-8/h2-6,9,14H,1H3.
What are the key properties of [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate?
[1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate has a molecular weight of 346.62 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonamido)-2,2,2-trichloroethyl] acetate is sourced from PubChem (CID 3068217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).