[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate

C16H12Cl3NO5S — CID 1381610

IUPAC[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3NO5S/c1-9(21)20(26(23,24)11-6-4-3-5-7-11)13-8-12(17)16(25-10(2)22)15(19)14(13)18/h3-8H,1-2H3
InChIKeyZRURWZKNRIMYAF-UHFFFAOYSA-N
MW436.70 g/mol
LogP4.31
Rot. Bonds4

About [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate

[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate (PubChem CID 1381610) has the molecular formula C16H12Cl3NO5S and a molecular weight of 436.70 g/mol. Its IUPAC name is [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate
PubChem CID1381610
Molecular FormulaC16H12Cl3NO5S
Molecular Weight436.70 g/mol
Exact Mass434.95
IUPAC Name[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C16H12Cl3NO5S/c1-9(21)20(26(23,24)11-6-4-3-5-7-11)13-8-12(17)16(25-10(2)22)15(19)14(13)18/h3-8H,1-2H3
InChIKeyZRURWZKNRIMYAF-UHFFFAOYSA-N
XLogP4.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate?
The IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate (CID 1381610) is [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate.
What is the SMILES notation for [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate?
The canonical SMILES for [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(Cl)c1Cl.
What is the InChIKey of [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate?
The InChIKey is ZRURWZKNRIMYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO5S/c1-9(21)20(26(23,24)11-6-4-3-5-7-11)13-8-12(17)16(25-10(2)22)15(19)14(13)18/h3-8H,1-2H3.
What are the key properties of [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate?
[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate has a molecular weight of 436.70 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate is sourced from PubChem (CID 1381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).